Index _ | A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | X | Y | Z _ __author__ (in module data.oc.utils.vasp) __authors__ (in module data.oc.scripts.precompute_sample_structures) __call__() (core._cli.Runner method) (core._cli_hydra.Submitit method) (core.common.data_parallel.OCPCollater method) (core.common.transforms.RandomRotate method) (core.common.utils.Complete method) (core.models.equiformer_v2.trainers.lr_scheduler.CosineLRLambda method) (core.models.equiformer_v2.trainers.lr_scheduler.MultistepLRLambda method) (core.modules.transforms.DataTransforms method) (ocpapi.keep_all_slabs method) (ocpapi.keep_slabs_with_miller_indices method) (ocpapi.prompt_for_slabs_to_keep method) (ocpapi.workflows.filter.keep_all_slabs method) (ocpapi.workflows.filter.keep_slabs_with_miller_indices method) (ocpapi.workflows.filter.prompt_for_slabs_to_keep method) (ocpapi.workflows.keep_all_slabs method) (ocpapi.workflows.keep_slabs_with_miller_indices method) (ocpapi.workflows.prompt_for_slabs_to_keep method) (ocpapi.workflows.retry._wait_check_retry_after method) __del__() (core.datasets.ase_datasets.AseDBDataset method) (core.datasets.AseDBDataset method) (core.datasets.lmdb_dataset.LmdbDataset method) (core.datasets.LmdbDataset method) __email__ (in module data.oc.scripts.precompute_sample_structures) (in module data.oc.utils.vasp) __enter__() (core.datasets.lmdb_database.LMDBDatabase method) (core.datasets.LMDBDatabase method) __eq__() (data.oc.core.Bulk method) (data.oc.core.bulk.Bulk method) (data.oc.core.Slab method) (data.oc.core.slab.Slab method) __exit__() (core.datasets.lmdb_database.LMDBDatabase method) (core.datasets.LMDBDatabase method) __getitem__() (core.datasets.ase_datasets.AseAtomsDataset method) (core.datasets.lmdb_dataset.LmdbDataset method) (core.datasets.LmdbDataset method) (core.datasets.oc22_lmdb_dataset.OC22LmdbDataset method) __import_error() (core.common.registry.Registry class method) __iter__() (core.common.data_parallel.BalancedBatchSampler method) (core.common.data_parallel.StatefulDistributedSampler method) __len__() (core.datasets.base_dataset.BaseDataset method) (core.datasets.oc22_lmdb_dataset.OC22LmdbDataset method) (data.oc.core.Adsorbate method) (data.oc.core.adsorbate.Adsorbate method) (data.oc.core.Bulk method) (data.oc.core.bulk.Bulk method) (data.oc.core.Ion method) (data.oc.core.ion.Ion method) (data.oc.core.Slab method) (data.oc.core.slab.Slab method) (data.oc.core.Solvent method) (data.oc.core.solvent.Solvent method) __repr__() (core.common.transforms.RandomRotate method) (core.models.equiformer_v2.layer_norm.EquivariantDegreeLayerScale method) (core.models.equiformer_v2.layer_norm.EquivariantLayerNormArray method) (core.models.equiformer_v2.layer_norm.EquivariantLayerNormArraySphericalHarmonics method) (core.models.equiformer_v2.layer_norm.EquivariantRMSNormArraySphericalHarmonics method) (core.models.equiformer_v2.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 method) (core.models.equiformer_v2.module_list.ModuleListInfo method) (core.models.equiformer_v2.so3.CoefficientMappingModule method) (core.models.equiformer_v2.so3.SO3_Linear method) (core.models.equiformer_v2.so3.SO3_LinearV2 method) (core.models.escn.so3_exportable.CoefficientMapping method) (core.models.painn.PaiNN method) (core.models.painn.painn.PaiNN method) (data.oc.core.Adsorbate method) (data.oc.core.adsorbate.Adsorbate method) (data.oc.core.Bulk method) (data.oc.core.bulk.Bulk method) (data.oc.core.Slab method) (data.oc.core.slab.Slab method) (data.oc.utils.geometry.BoxGeometry method) __str__() (data.oc.core.Adsorbate method) (data.oc.core.adsorbate.Adsorbate method) (data.oc.core.Bulk method) (data.oc.core.bulk.Bulk method) (data.oc.core.Ion method) (data.oc.core.ion.Ion method) (data.oc.core.Slab method) (data.oc.core.slab.Slab method) (data.oc.core.Solvent method) (data.oc.core.solvent.Solvent method) (ocpapi.client.models.Status method) (ocpapi.client.Status method) (ocpapi.Status method) __version__ (in module cattsunami) (in module data.oc) (in module ocpapi) _activation (core.models.gemnet.layers.base_layers.ScaledSiLU attribute) (core.models.gemnet.layers.base_layers.SiQU attribute) (core.models.gemnet_gp.layers.base_layers.ScaledSiLU attribute) (core.models.gemnet_gp.layers.base_layers.SiQU attribute) (core.models.gemnet_oc.layers.base_layers.ScaledSiLU attribute) _aggregate_metrics() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) _API_TO_UI_HOSTS (in module ocpapi.client.ui) _apply_refs() (core.modules.normalization.element_references.LinearReferences method) _AVG_DEGREE (in module core.models.equiformer_v2.equiformer_v2) (in module core.models.equiformer_v2.equiformer_v2_deprecated) _AVG_NUM_NODES (in module core.models.equiformer_v2.equiformer_v2) (in module core.models.equiformer_v2.equiformer_v2_deprecated) _backward() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) _balanced_partition() (in module core.common.data_parallel) _base_url (ocpapi.Client attribute) (ocpapi.client.Client attribute) (ocpapi.client.client.Client attribute) _check_consistency() (in module core.modules.scaling.scale_factor) _clean_up_inputs() (in module data.oc.utils.vasp) _compute_loss() (core.trainers.ocp_trainer.OCPTrainer method) (core.trainers.OCPTrainer method) _compute_metrics() (core.trainers.ocp_trainer.OCPTrainer method) (core.trainers.OCPTrainer method) _CTX_AD_BULK (in module ocpapi.workflows.adsorbates) _CTX_SLAB (in module ocpapi.workflows.adsorbates) _DATA_PARALLEL_GROUP (in module core.common.gp_utils) _DataModel (class in ocpapi.client.models) _ddp_mean() (core.modules.loss.DDPLoss method) _DEFAULT_ADSLAB_FILTER (in module ocpapi.workflows.adsorbates) _default_wait (ocpapi.workflows.retry._wait_check_retry_after attribute) _delete_system() (in module ocpapi.workflows.adsorbates) _denorm_preds() (core.trainers.ocp_trainer.OCPTrainer method) (core.trainers.OCPTrainer method) _dist_enabled() (core.common.data_parallel.BalancedBatchSampler static method) _enforce_consistency() (core.modules.scaling.scale_factor.ScaleFactor method) (core.modules.scaling.ScaleFactor method) _ensure_adsorbate_supported() (in module ocpapi.workflows.adsorbates) _ensure_model_supported() (in module ocpapi.workflows.adsorbates) _ensure_supported() (in module core.common.data_parallel) _ensure_system_deleted() (in module ocpapi.workflows.adsorbates) _expand_edge() (core.models.equiformer_v2.so3.SO3_Embedding method) (core.models.escn.so3.SO3_Embedding method) _find_combos_to_check() (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig method) (data.oc.core.AdsorbateSlabConfig method) _forward() (core.models.dimenet_plus_plus.DimeNetPlusPlusWrap method) (core.models.schnet.SchNetWrap method) (core.trainers.ocp_trainer.OCPTrainer method) (core.trainers.OCPTrainer method) _forward_helper() (core.models.scn.scn.SphericalChannelNetwork method) (core.models.scn.SphericalChannelNetwork method) _from_grid() (core.models.equiformer_v2.so3.SO3_Embedding method) (core.models.escn.so3.SO3_Embedding method) _gather() (in module core.common.gp_utils) _gather_with_padding() (in module core.common.gp_utils) _get_absolute_mapping() (in module core.common.registry) _get_absorbate_configs_on_slab() (in module ocpapi.workflows.adsorbates) _get_absorbate_configs_on_slab_with_logging() (in module ocpapi.workflows.adsorbates) _get_adsorbate_configs_on_slabs() (in module ocpapi.workflows.adsorbates) _get_adsorbate_from_random() (data.oc.core.Adsorbate method) (data.oc.core.adsorbate.Adsorbate method) _get_bulk_from_random() (data.oc.core.Bulk method) (data.oc.core.bulk.Bulk method) _get_bulk_if_supported() (in module ocpapi.workflows.adsorbates) _get_connectivity() (data.oc.utils.DetectTrajAnomaly method) (data.oc.utils.flag_anomaly.DetectTrajAnomaly method) _get_natoms() (core.common.data_parallel.BalancedBatchSampler method) _get_neighbors_pymatgen() (core.preprocessing.atoms_to_graphs.AtomsToGraphs method) (core.preprocessing.AtomsToGraphs method) _get_parameters() (core.modules.exponential_moving_average.ExponentialMovingAverage method) _get_project_root() (in module core.common.utils) _get_projected_points() (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig method) (data.oc.core.AdsorbateSlabConfig method) _get_row() (core.datasets.lmdb_database.LMDBDatabase method) (core.datasets.LMDBDatabase method) _get_row_by_index() (core.datasets.lmdb_database.LMDBDatabase method) (core.datasets.LMDBDatabase method) _get_scaled_normal() (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig method) (data.oc.core.AdsorbateSlabConfig method) _get_slabs() (in module ocpapi.workflows.adsorbates) _get_timestamp() (core.trainers.base_trainer.BaseTrainer static method) (core.trainers.BaseTrainer static method) _GRAPH_PARALLEL_GROUP (in module core.common.gp_utils) _grid_act() (core.models.equiformer_v2.so3.SO3_Embedding method) (core.models.escn.so3.SO3_Embedding method) _host (ocpapi.Client attribute) (ocpapi.client.Client attribute) (ocpapi.client.client.Client attribute) _import_local_file() (in module core.common.utils) _init_edge_rot_mat() (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone method) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 method) (core.models.equiformer_v2.EquiformerV2 method) (core.models.escn.eSCN method) (core.models.escn.escn.eSCN method) (core.models.escn.escn_exportable.eSCN method) (core.models.scn.scn.SphericalChannelNetwork method) (core.models.scn.SphericalChannelNetwork method) _init_gp_partitions() (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone method) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 method) (core.models.equiformer_v2.EquiformerV2 method) _init_weights() (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 method) (core.models.equiformer_v2.EquiformerV2 method) _initialize() (core.models.escn.so3.SO3_Grid method) _instance (core.common.logger.WandBSingletonLogger attribute) _Jd (in module core.models.equiformer_v2.wigner) (in module core.models.escn.so3) (in module core.models.scn.spherical_harmonics) _l_primary() (core.models.equiformer_v2.so3.SO3_Embedding method) (core.models.escn.so3.SO3_Embedding method) _load_adsorbate() (data.oc.core.Adsorbate method) (data.oc.core.adsorbate.Adsorbate method) _load_check_duplicates() (in module core.modules.normalization._load_utils) _load_dataset_get_ids() (core.datasets.ase_datasets.AseAtomsDataset method) (core.datasets.ase_datasets.AseDBDataset method) (core.datasets.ase_datasets.AseReadDataset method) (core.datasets.ase_datasets.AseReadMultiStructureDataset method) (core.datasets.AseDBDataset method) (core.datasets.AseReadDataset method) (core.datasets.AseReadMultiStructureDataset method) _load_from_config() (in module core.modules.normalization._load_utils) _load_ids() (core.datasets.lmdb_database.LMDBDatabase method) (core.datasets.LMDBDatabase method) _load_ion() (data.oc.core.Ion method) (data.oc.core.ion.Ion method) _load_scale_dict() (in module core.modules.scaling.compat) _load_solvent() (data.oc.core.Solvent method) (data.oc.core.solvent.Solvent method) _m_primary() (core.models.equiformer_v2.so3.SO3_Embedding method) (core.models.escn.so3.SO3_Embedding method) _metadata (core.datasets.base_dataset.BaseDataset property) (core.datasets.base_dataset.Subset property) _nextid (core.datasets.lmdb_database.LMDBDatabase property) (core.datasets.LMDBDatabase property) _observe() (core.modules.scaling.scale_factor.ScaleFactor method) (core.modules.scaling.ScaleFactor method) _params_refs (core.modules.exponential_moving_average.ExponentialMovingAverage attribute) _prefilled_input() (in module core.modules.scaling.fit) _process_error() (core.tasks.task.TrainTask method) (core.tasks.TrainTask method) _rank_edge_distances() (core.models.scn.scn.SphericalChannelNetwork method) (core.models.scn.SphericalChannelNetwork method) _rate_limit_logging (ocpapi.workflows.retry._wait_check_retry_after attribute) _reduce() (in module core.common.gp_utils) _reduce_edge() (core.models.equiformer_v2.so3.SO3_Embedding method) (core.models.escn.so3.SO3_Embedding method) _reduction() (core.modules.loss.DDPLoss method) _refresh_pbar() (in module ocpapi.workflows.adsorbates) _relax_binding_sites_on_slabs() (in module ocpapi.workflows.adsorbates) _report_incompat_keys() (in module core.common.utils) _reshape_features() (core.preprocessing.atoms_to_graphs.AtomsToGraphs method) (core.preprocessing.AtomsToGraphs method) _resolve_scale_factor_submodule() (in module core.common.utils) _rotate() (core.models.equiformer_v2.so3.SO3_Embedding method) (core.models.escn.so3.SO3_Embedding method) _rotate_inv() (core.models.equiformer_v2.so3.SO3_Embedding method) (core.models.escn.so3.SO3_Embedding method) _run_relaxations_on_slab() (in module ocpapi.workflows.adsorbates) _run_request() (ocpapi.Client method) (ocpapi.client.Client method) (ocpapi.client.client.Client method) _select() (core.datasets.lmdb_database.LMDBDatabase method) (core.datasets.LMDBDatabase method) _setup_log_record_factory() (in module ocpapi.workflows.adsorbates) _sort_key() (ocpapi.prompt_for_slabs_to_keep static method) (ocpapi.workflows.filter.prompt_for_slabs_to_keep static method) (ocpapi.workflows.prompt_for_slabs_to_keep static method) _split() (in module core.common.gp_utils) _split_tensor() (in module core.common.gp_utils) _standardize() (in module core.models.gemnet.initializers) (in module core.models.gemnet_gp.initializers) (in module core.models.gemnet_oc.initializers) _Stats (class in core.modules.scaling.scale_factor) _submit_relaxations() (in module ocpapi.workflows.adsorbates) _submit_relaxations_with_progress_logging() (in module ocpapi.workflows.adsorbates) _T (in module core.common.typing) _train_batch() (in module core.modules.scaling.fit) _uniform_init_linear_weights() (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 method) (core.models.equiformer_v2.EquiformerV2 method) _uniform_init_rad_func_linear_weights() (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 method) (core.models.equiformer_v2.EquiformerV2 method) _unique_millers (ocpapi.keep_slabs_with_miller_indices attribute) (ocpapi.workflows.filter.keep_slabs_with_miller_indices attribute) (ocpapi.workflows.keep_slabs_with_miller_indices attribute) _unwrapped_model (core.trainers.base_trainer.BaseTrainer property) (core.trainers.BaseTrainer property) _update() (core.datasets.lmdb_database.LMDBDatabase method) (core.datasets.LMDBDatabase method) _wait_check_retry_after (class in ocpapi.workflows.retry) _write() (core.datasets.lmdb_database.LMDBDatabase method) (core.datasets.LMDBDatabase method) _write_adslabs() (data.oc.structure_generator.StructureGenerator method) _write_deleted_ids() (core.datasets.lmdb_database.LMDBDatabase method) (core.datasets.LMDBDatabase method) _z_rot_mat() (core.models.escn.so3.SO3_Rotation method) (in module core.models.equiformer_v2.wigner) (in module core.models.escn.so3_exportable) (in module core.models.scn.spherical_harmonics) A a (core.models.gemnet.layers.radial_basis.PolynomialEnvelope attribute) (core.models.gemnet_gp.layers.radial_basis.PolynomialEnvelope attribute) (core.models.gemnet_oc.layers.radial_basis.PolynomialEnvelope attribute) a2g (cattsunami.core.OCPNEB attribute) (cattsunami.core.ocpneb.OCPNEB attribute) (core.common.relaxation.ase_utils.OCPCalculator attribute) (core.datasets.ase_datasets.AseAtomsDataset attribute) Act (class in core.models.utils.activations) act (core.models.dimenet_plus_plus.InteractionPPBlock attribute) (core.models.dimenet_plus_plus.OutputPPBlock attribute) (core.models.equiformer_v2.activation.S2Activation attribute) (core.models.equiformer_v2.activation.ScaledSmoothLeakyReLU attribute) (core.models.equiformer_v2.activation.ScaledSwiGLU attribute) (core.models.equiformer_v2.activation.SwiGLU attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.EdgeBlock attribute) (core.models.escn.escn.EnergyBlock attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn.ForceBlock attribute) (core.models.escn.escn.LayerBlock attribute) (core.models.escn.escn.MessageBlock attribute) (core.models.escn.escn.SO2Block attribute) (core.models.escn.escn.SO2Conv attribute) (core.models.escn.escn_exportable.EdgeBlock attribute) (core.models.escn.escn_exportable.EnergyBlock attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.escn.escn_exportable.ForceBlock attribute) (core.models.escn.escn_exportable.LayerBlock attribute) (core.models.escn.escn_exportable.MessageBlock attribute) (core.models.escn.escn_exportable.SO2Block attribute) (core.models.escn.escn_exportable.SO2Conv attribute) (core.models.painn.painn.GatedEquivariantBlock attribute) (core.models.scn.scn.DistanceBlock attribute) (core.models.scn.scn.EdgeBlock attribute) (core.models.scn.scn.MessageBlock attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.smearing.SiLUSmearing attribute) (core.models.scn.SphericalChannelNetwork attribute) (core.models.utils.activations.Act attribute) action (ocpapi.RateLimitLogging attribute) (ocpapi.workflows.RateLimitLogging attribute) (ocpapi.workflows.retry.RateLimitLogging attribute) activation (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.GemNetOC attribute) activation_checkpoint (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.heads.EqV2VectorHead attribute) (core.models.equiformer_v2.heads.vector.EqV2VectorHead attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) add_core_args() (core.common.flags.Flags method) add_edge_distance_to_graph() (in module core.common.utils) add_timestamp_id_to_submission_pickle() (in module core.common.slurm) Adsorbate (class in data.oc.core) (class in data.oc.core.adsorbate) adsorbate (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig attribute) (data.oc.core.AdsorbateSlabConfig attribute) (ocpapi.AdsorbateBindingSites attribute) (ocpapi.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.client.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.client.models.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.workflows.AdsorbateBindingSites attribute) (ocpapi.workflows.adsorbates.AdsorbateBindingSites attribute) adsorbate_configs (ocpapi.AdsorbateSlabConfigs attribute) (ocpapi.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.client.AdsorbateSlabConfigs attribute) (ocpapi.client.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.client.models.AdsorbateSlabConfigs attribute) (ocpapi.client.models.AdsorbateSlabRelaxationsRequest attribute) adsorbate_db_path (data.oc.core.Adsorbate attribute) (data.oc.core.adsorbate.Adsorbate attribute) adsorbate_id_from_db (data.oc.core.Adsorbate attribute) (data.oc.core.adsorbate.Adsorbate attribute) adsorbate_index (data.oc.structure_generator.StructureGenerator attribute) ADSORBATE_PKL_PATH (in module data.oc.databases.pkls) adsorbate_reaction (ocpapi.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.client.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.client.models.AdsorbateSlabRelaxationsRequest attribute) AdsorbateBindingSites (class in ocpapi) (class in ocpapi.workflows) (class in ocpapi.workflows.adsorbates) Adsorbates (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.models) adsorbates (data.oc.core.multi_adsorbate_slab_config.MultipleAdsorbateSlabConfig attribute) (data.oc.core.MultipleAdsorbateSlabConfig attribute) adsorbates_supported (ocpapi.Adsorbates attribute) (ocpapi.client.Adsorbates attribute) (ocpapi.client.models.Adsorbates attribute) AdsorbatesException AdsorbateSlabConfig (class in data.oc.core) (class in data.oc.core.adsorbate_slab_config) AdsorbateSlabConfigs (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.models) AdsorbateSlabRelaxationResult (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.models) AdsorbateSlabRelaxations (class in ocpapi) (class in ocpapi.workflows) (class in ocpapi.workflows.adsorbates) AdsorbateSlabRelaxationsRequest (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.models) AdsorbateSlabRelaxationsResults (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.models) AdsorbateSlabRelaxationsSystem (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.models) adsorbml.2023_neurips_challenge.challenge_eval module adsorbml.scripts.dense_eval module adsorbml.scripts.process_mlrs module adsorbml.scripts.utils module adsorbml.scripts.write_top_k_vasp module adsorption_data (in module data.odac.promising_mof.promising_mof_energies.energy), [1], [2] adsorption_data_defective (in module data.odac.promising_mof.promising_mof_energies.energy), [1], [2] affine (core.models.equiformer_v2.layer_norm.EquivariantLayerNormArray attribute) (core.models.equiformer_v2.layer_norm.EquivariantLayerNormArraySphericalHarmonics attribute) (core.models.equiformer_v2.layer_norm.EquivariantRMSNormArraySphericalHarmonics attribute) (core.models.equiformer_v2.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 attribute) affine_weight (core.models.equiformer_v2.layer_norm.EquivariantDegreeLayerScale attribute) aggregate() (core.models.painn.painn.PaiNNMessage method) all_converged() (in module cattsunami.run_validation.run_validation) all_gather() (in module core.common.distutils) all_reduce() (in module core.common.distutils) alpha (core.common.relaxation.optimizers.lbfgs_torch.LBFGS attribute) (core.models.equiformer_v2.activation.SmoothLeakyReLU attribute) alpha_drop (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) alpha_dropout (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) api_host (ocpapi.AdsorbateSlabRelaxations attribute) (ocpapi.workflows.adsorbates.AdsorbateSlabRelaxations attribute) (ocpapi.workflows.AdsorbateSlabRelaxations attribute) apply_one_tags() (in module core.datasets.ase_datasets) are_all_adsorbate_atoms_overlapping() (cattsunami.core.autoframe.AutoFrame method) args (data.oc.structure_generator.StructureGenerator attribute) (in module adsorbml.scripts.process_mlrs) (in module core.scripts.download_large_files) (in module data.oc.structure_generator) ase_relaxation() (in module data.om.omdata.orca.recipes) AseAtomsAdaptor (in module core.preprocessing.atoms_to_graphs) AseAtomsDataset (class in core.datasets.ase_datasets) AseDBDataset (class in core.datasets) (class in core.datasets.ase_datasets) AseReadDataset (class in core.datasets) (class in core.datasets.ase_datasets) AseReadMultiStructureDataset (class in core.datasets) (class in core.datasets.ase_datasets) assert_is_instance() (in module core.common.typing) assign_device_for_local_rank() (in module core.common.distutils) associated_legendre_polynomials() (in module core.models.gemnet.layers.basis_utils) (in module core.models.gemnet_gp.layers.basis_utils) (in module core.models.gemnet_oc.layers.basis_utils) atom_edge_interaction (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.GemNetOC attribute) atom_emb (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.GemNetOC attribute) (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) atom_emb_layers (core.models.gemnet_oc.layers.interaction_block.InteractionBlock attribute) atom_interaction (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.GemNetOC attribute) atom_update (core.models.gemnet.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet_gp.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet_oc.layers.interaction_block.InteractionBlock attribute) AtomEmbedding (class in core.models.gemnet.layers.embedding_block) (class in core.models.gemnet_gp.layers.embedding_block) (class in core.models.gemnet_oc.layers.embedding_block) atomic_numbers_full (core.models.base.GraphData attribute) ATOMIC_RADII (in module core.datasets.embeddings) (in module core.datasets.embeddings.atomic_radii) Atoms (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.models) atoms (data.oc.core.Slab attribute) (data.oc.core.slab.Slab attribute) (ocpapi.client.models.Slab attribute) (ocpapi.client.Slab attribute) (ocpapi.Slab attribute) atoms_tag (data.oc.utils.DetectTrajAnomaly attribute) (data.oc.utils.flag_anomaly.DetectTrajAnomaly attribute) atoms_transform (core.datasets.ase_datasets.AseAtomsDataset attribute) AtomsToGraphs (class in core.preprocessing) (class in core.preprocessing.atoms_to_graphs) AtomUpdateBlock (class in core.models.gemnet.layers.atom_update_block) (class in core.models.gemnet_gp.layers.atom_update_block) (class in core.models.gemnet_oc.layers.atom_update_block) attn_activation (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) attn_alpha_channels (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) attn_hidden_channels (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) attn_value_channels (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) AutoFrame (class in cattsunami.core.autoframe) AutoFrameDesorption (class in cattsunami.core.autoframe) AutoFrameDissociation (class in cattsunami.core.autoframe) AutoFrameTransfer (class in cattsunami.core.autoframe) available_pretrained_models (in module core.models) (in module core.models.model_registry) average_distance_within_threshold() (in module core.modules.evaluator) avg_degree (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) avg_num_nodes (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.heads.EqV2ScalarHead attribute) (core.models.equiformer_v2.heads.rank2.Rank2SymmetricTensorHead attribute) (core.models.equiformer_v2.heads.Rank2SymmetricTensorHead attribute) (core.models.equiformer_v2.heads.scalar.EqV2ScalarHead attribute) axes (core.common.transforms.RandomRotate attribute) B b (core.models.gemnet.layers.radial_basis.PolynomialEnvelope attribute) (core.models.gemnet_gp.layers.radial_basis.PolynomialEnvelope attribute) (core.models.gemnet_oc.layers.radial_basis.PolynomialEnvelope attribute) BackboneInterface (class in core.models.base) backend (core.common.test_utils.PGConfig attribute) backoff_factor (core.models.gemnet_oc.layers.force_scaler.ForceScaler attribute) backward() (core.common.gp_utils.CopyToModelParallelRegion static method) (core.common.gp_utils.GatherFromModelParallelRegion static method) (core.common.gp_utils.ReduceFromModelParallelRegion static method) (core.common.gp_utils.ScatterToModelParallelRegion static method) BalancedBatchSampler (class in core.common.data_parallel) barrierless_converged() (in module cattsunami.run_validation.run_validation) BaseDataset (class in core.datasets.base_dataset) BaseTask (class in core.tasks.task) BaseTrainer (class in core.trainers) (class in core.trainers.base_trainer) Basis (class in core.models.utils.basis) basis_type (core.models.utils.basis.Basis attribute) basis_width_scalar (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) BasisEmbedding (class in core.models.gemnet_oc.layers.efficient) batch (core.common.relaxation.optimizers.lbfgs_torch.LBFGS attribute) batch_full (core.models.base.GraphData attribute) batch_size (cattsunami.core.OCPNEB attribute) (cattsunami.core.ocpneb.OCPNEB attribute) (core.common.data_parallel.StatefulDistributedSampler attribute) batch_to_atoms() (in module core.common.relaxation.ase_utils) BernsteinBasis (class in core.models.gemnet.layers.radial_basis) (class in core.models.gemnet_gp.layers.radial_basis) (class in core.models.gemnet_oc.layers.radial_basis) bessel_basis() (in module core.models.gemnet.layers.basis_utils) (in module core.models.gemnet_gp.layers.basis_utils) (in module core.models.gemnet_oc.layers.basis_utils) best_val_metric (core.trainers.base_trainer.BaseTrainer attribute) (core.trainers.BaseTrainer attribute) bias (core.models.equiformer_v2.gaussian_rbf.GaussianRadialBasisLayer attribute) (core.models.equiformer_v2.so3.SO3_LinearV2 attribute) bilinear (core.models.gemnet_oc.layers.efficient.EfficientInteractionBilinear attribute) (core.models.gemnet_oc.layers.interaction_block.PairInteraction attribute) bin_plot() (in module data.odac.force_field.FF_analysis) binned_average() (in module data.odac.force_field.FF_analysis) block (core.models.equiformer_v2.heads.rank2.Rank2SymmetricTensorHead attribute) (core.models.equiformer_v2.heads.Rank2SymmetricTensorHead attribute) blocks (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) both_barriered() (in module cattsunami.run_validation.run_validation) both_barrierless() (in module cattsunami.run_validation.run_validation) BoxGeometry (class in data.oc.utils.geometry) broadcast() (in module core.common.distutils) broadcast_object_list() (in module core.common.distutils) build_config() (in module core.common.utils) Bulk (class in data.oc.core) (class in data.oc.core.bulk) (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.models) bulk (data.oc.core.Slab attribute) (data.oc.core.slab.Slab attribute) (ocpapi.AdsorbateBindingSites attribute) (ocpapi.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.client.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.client.models.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.workflows.AdsorbateBindingSites attribute) (ocpapi.workflows.adsorbates.AdsorbateBindingSites attribute) bulk_db_path (data.oc.core.Bulk attribute) (data.oc.core.bulk.Bulk attribute) bulk_id_from_db (data.oc.core.Bulk attribute) (data.oc.core.bulk.Bulk attribute) bulk_index (data.oc.structure_generator.StructureGenerator attribute) BULK_PKL (in module data.oc.scripts.precompute_sample_structures) BULK_PKL_PATH (in module data.oc.databases.pkls) bulk_src_id (ocpapi.client.models.SlabMetadata attribute) (ocpapi.client.SlabMetadata attribute) (ocpapi.SlabMetadata attribute) BULK_VASP_FLAGS (in module data.oc.utils.vasp_flags) Bulks (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.models) bulks_supported (ocpapi.Bulks attribute) (ocpapi.client.Bulks attribute) (ocpapi.client.models.Bulks attribute) C c (core.models.gemnet.layers.radial_basis.PolynomialEnvelope attribute) (core.models.gemnet_gp.layers.radial_basis.PolynomialEnvelope attribute) (core.models.gemnet_oc.layers.radial_basis.PolynomialEnvelope attribute) cached (cattsunami.core.OCPNEB attribute) (cattsunami.core.ocpneb.OCPNEB attribute) calc_forces() (core.models.gemnet_oc.layers.force_scaler.ForceScaler method) calc_forces_and_update() (core.models.gemnet_oc.layers.force_scaler.ForceScaler method) CalcSpherePoints() (in module core.models.scn.sampling) CalcSpherePointsRandom() (in module core.models.scn.sampling) calculate() (core.common.relaxation.ase_utils.OCPCalculator method) calculate_center_of_mass() (in module data.oc.core.slab) calculate_coordination_of_bulk_atoms() (in module data.oc.core.slab) calculate_interatomic_vectors() (in module core.models.gemnet.utils) (in module core.models.gemnet_gp.utils) (in module core.models.gemnet_oc.utils) calculate_quad_angles() (core.models.gemnet_oc.gemnet_oc.GemNetOC method) (core.models.gemnet_oc.GemNetOC method) calculate_surface_k_points() (in module data.oc.utils.vasp) cattsunami module cattsunami.core module cattsunami.core.autoframe module cattsunami.core.ocpneb module cattsunami.core.reaction module cattsunami.databases module cattsunami.run_validation.run_validation module cbf_basis3 (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) cell (data.oc.utils.geometry.PlaneBoundTriclinicGeometry attribute) (ocpapi.AdsorbateSlabRelaxationResult attribute) (ocpapi.Atoms attribute) (ocpapi.client.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.Atoms attribute) (ocpapi.client.models.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.models.Atoms attribute) cell2planes() (data.oc.utils.geometry.Geometry static method) cell_offsets (core.models.base.GraphData attribute) centering (core.models.equiformer_v2.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 attribute) cg_change_mat() (in module core.common.utils) change_mat (core.models.equiformer_v2.heads.rank2.Rank2DecompositionEdgeBlock attribute) check_convergence() (core.common.relaxation.optimizers.lbfgs_torch.LBFGS method) check_traj_files() (in module core.common.utils) checkpoint() (core._cli.Runner method) (core._cli_hydra.Submitit method) chem_err() (in module data.odac.force_field.FF_analysis) CircularBasisLayer (class in core.models.gemnet.layers.spherical_basis) (class in core.models.gemnet_gp.layers.spherical_basis) (class in core.models.gemnet_oc.layers.spherical_basis) cleanup() (in module core.common.distutils) (in module core.scripts.download_data) cleanup_gp() (in module core.common.gp_utils) Client (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.client) clone() (core.models.equiformer_v2.so3.SO3_Embedding method) (core.models.escn.so3.SO3_Embedding method) close() (core.datasets.lmdb_database.LMDBDatabase method) (core.datasets.LMDBDatabase method) close_db() (core.datasets.oc22_lmdb_dataset.OC22LmdbDataset method) coeff (core.models.gemnet_oc.layers.radial_basis.GaussianBasis attribute) (core.models.scn.smearing.GaussianSmearing attribute) (core.models.scn.smearing.LinearSigmoidSmearing attribute) (core.models.scn.smearing.SigmoidSmearing attribute) (core.models.utils.basis.GaussianSmearing attribute) coefficient_idx() (core.models.equiformer_v2.so3.CoefficientMappingModule method) (core.models.escn.so3.CoefficientMapping method) (core.models.escn.so3_exportable.CoefficientMapping method) CoefficientMapping (class in core.models.escn.so3) (class in core.models.escn.so3_exportable) CoefficientMappingModule (class in core.models.equiformer_v2.so3) collate() (in module core.common.utils) collected_params (core.modules.exponential_moving_average.ExponentialMovingAverage attribute) CombineYRotations() (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper method) compile (core.models.escn.escn_exportable.eSCN attribute) Complete (class in core.common.utils) complete_data (in module data.odac.promising_mof.promising_mof_energies.energy), [1] complete_data_merged_defective (in module data.odac.promising_mof.promising_mof_energies.energy), [1] complete_data_merged_defective_co2 (in module data.odac.promising_mof.promising_mof_energies.energy) complete_data_merged_defective_co_ads (in module data.odac.promising_mof.promising_mof_energies.energy) complete_data_merged_defective_co_ads_2 (in module data.odac.promising_mof.promising_mof_energies.energy) complete_data_merged_defective_h2o (in module data.odac.promising_mof.promising_mof_energies.energy) complete_data_merged_pristine (in module data.odac.promising_mof.promising_mof_energies.energy), [1] complete_data_merged_pristine_co2 (in module data.odac.promising_mof.promising_mof_energies.energy) complete_data_merged_pristine_co_ads (in module data.odac.promising_mof.promising_mof_energies.energy) complete_data_merged_pristine_co_ads_2 (in module data.odac.promising_mof.promising_mof_energies.energy) complete_data_merged_pristine_h2o (in module data.odac.promising_mof.promising_mof_energies.energy) complex_idx() (core.models.equiformer_v2.so3.CoefficientMappingModule method) (core.models.escn.so3.CoefficientMapping method) (core.models.escn.so3_exportable.CoefficientMapping method) compute_hybrid_success() (in module adsorbml.scripts.dense_eval) compute_neighbors() (in module core.common.utils) compute_scaling_factors() (in module core.modules.scaling.fit) compute_slabs() (in module data.oc.core.slab) compute_valid_ml_success() (in module adsorbml.2023_neurips_challenge.challenge_eval) (in module adsorbml.scripts.dense_eval) concat_layer (core.models.gemnet.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet_gp.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet_oc.layers.interaction_block.InteractionBlock attribute) conditional_grad() (in module core.common.utils) config (core._cli.Runner attribute) (core.common.logger.Logger attribute) (core.common.relaxation.ase_utils.OCPCalculator attribute) (core.datasets.base_dataset.BaseDataset attribute) (core.datasets.base_dataset.Subset attribute) (core.models.equiformer_v2.trainers.lr_scheduler.LRScheduler attribute) (core.modules.scheduler.LRScheduler attribute) (core.modules.transforms.DataTransforms attribute) (core.tasks.task.BaseTask attribute) (core.trainers.base_trainer.BaseTrainer attribute) (core.trainers.BaseTrainer attribute) config_id (ocpapi.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.models.AdsorbateSlabRelaxationResult attribute) config_ids (ocpapi.AdsorbateSlabRelaxationsSystem attribute) (ocpapi.client.AdsorbateSlabRelaxationsSystem attribute) (ocpapi.client.models.AdsorbateSlabRelaxationsSystem attribute) configs (ocpapi.AdsorbateSlabRelaxations attribute) (ocpapi.AdsorbateSlabRelaxationsResults attribute) (ocpapi.client.AdsorbateSlabRelaxationsResults attribute) (ocpapi.client.models.AdsorbateSlabRelaxationsResults attribute) (ocpapi.workflows.adsorbates.AdsorbateSlabRelaxations attribute) (ocpapi.workflows.AdsorbateSlabRelaxations attribute) connect_db() (core.datasets.ase_datasets.AseDBDataset static method) (core.datasets.AseDBDataset static method) (core.datasets.lmdb_dataset.LmdbDataset method) (core.datasets.LmdbDataset method) (core.datasets.oc22_lmdb_dataset.OC22LmdbDataset method) construct_mapping() (core.common.utils.UniqueKeyLoader method) CONTINUOUS_EMBEDDINGS (in module core.datasets.embeddings) (in module core.datasets.embeddings.continuous_embeddings) converged_oszicar() (in module adsorbml.scripts.utils) convert() (core.preprocessing.atoms_to_graphs.AtomsToGraphs method) (core.preprocessing.AtomsToGraphs method) convert_all() (core.preprocessing.atoms_to_graphs.AtomsToGraphs method) (core.preprocessing.AtomsToGraphs method) convert_checkpoint_and_config_to_hydra() (in module core.models.equiformer_v2.eqv2_to_eqv2_hydra) convert_fine_tune_checkpoint() (in module core.scripts.convert_hydra_to_release) copy_to() (core.modules.exponential_moving_average.ExponentialMovingAverage method) copy_to_model_parallel_region() (in module core.common.gp_utils) CopyToModelParallelRegion (class in core.common.gp_utils) core module core._cli module core._cli_hydra module core.common module core.common.data_parallel module core.common.distutils module core.common.flags module core.common.gp_utils module core.common.hpo_utils module core.common.logger module core.common.profiler_utils module core.common.registry module core.common.relaxation module core.common.relaxation.ase_utils module core.common.relaxation.ml_relaxation module core.common.relaxation.optimizers module core.common.relaxation.optimizers.lbfgs_torch module core.common.slurm module core.common.test_utils module core.common.transforms module core.common.tutorial_utils module core.common.typing module core.common.utils module core.components.runner module core.datasets module core.datasets._utils module core.datasets.ase_datasets module core.datasets.base_dataset module core.datasets.embeddings module core.datasets.embeddings.atomic_radii module core.datasets.embeddings.continuous_embeddings module core.datasets.embeddings.khot_embeddings module core.datasets.embeddings.qmof_khot_embeddings module core.datasets.lmdb_database module core.datasets.lmdb_dataset module core.datasets.oc22_lmdb_dataset module core.datasets.target_metadata_guesser module core.models module core.models.base module core.models.dimenet_plus_plus module core.models.equiformer_v2 module core.models.equiformer_v2.activation module core.models.equiformer_v2.drop module core.models.equiformer_v2.edge_rot_mat module core.models.equiformer_v2.equiformer_v2 module core.models.equiformer_v2.equiformer_v2_deprecated module core.models.equiformer_v2.eqv2_to_eqv2_hydra module core.models.equiformer_v2.gaussian_rbf module core.models.equiformer_v2.heads module core.models.equiformer_v2.heads.rank2 module core.models.equiformer_v2.heads.scalar module core.models.equiformer_v2.heads.vector module core.models.equiformer_v2.input_block module core.models.equiformer_v2.layer_norm module core.models.equiformer_v2.module_list module core.models.equiformer_v2.radial_function module core.models.equiformer_v2.so2_ops module core.models.equiformer_v2.so3 module core.models.equiformer_v2.trainers module core.models.equiformer_v2.trainers.energy_trainer module core.models.equiformer_v2.trainers.forces_trainer module core.models.equiformer_v2.trainers.lr_scheduler module core.models.equiformer_v2.transformer_block module core.models.equiformer_v2.weight_initialization module core.models.equiformer_v2.wigner module core.models.escn module core.models.escn.escn module core.models.escn.escn_exportable module core.models.escn.so3 module core.models.escn.so3_exportable module core.models.gemnet module core.models.gemnet.gemnet module core.models.gemnet.initializers module core.models.gemnet.layers module core.models.gemnet.layers.atom_update_block module core.models.gemnet.layers.base_layers module core.models.gemnet.layers.basis_utils module core.models.gemnet.layers.efficient module core.models.gemnet.layers.embedding_block module core.models.gemnet.layers.interaction_block module core.models.gemnet.layers.radial_basis module core.models.gemnet.layers.spherical_basis module core.models.gemnet.utils module core.models.gemnet_gp module core.models.gemnet_gp.gemnet module core.models.gemnet_gp.initializers module core.models.gemnet_gp.layers module core.models.gemnet_gp.layers.atom_update_block module core.models.gemnet_gp.layers.base_layers module core.models.gemnet_gp.layers.basis_utils module core.models.gemnet_gp.layers.efficient module core.models.gemnet_gp.layers.embedding_block module core.models.gemnet_gp.layers.interaction_block module core.models.gemnet_gp.layers.radial_basis module core.models.gemnet_gp.layers.spherical_basis module core.models.gemnet_gp.utils module core.models.gemnet_oc module core.models.gemnet_oc.gemnet_oc module core.models.gemnet_oc.initializers module core.models.gemnet_oc.interaction_indices module core.models.gemnet_oc.layers module core.models.gemnet_oc.layers.atom_update_block module core.models.gemnet_oc.layers.base_layers module core.models.gemnet_oc.layers.basis_utils module core.models.gemnet_oc.layers.efficient module core.models.gemnet_oc.layers.embedding_block module core.models.gemnet_oc.layers.force_scaler module core.models.gemnet_oc.layers.interaction_block module core.models.gemnet_oc.layers.radial_basis module core.models.gemnet_oc.layers.spherical_basis module core.models.gemnet_oc.utils module core.models.model_registry module core.models.painn module core.models.painn.painn module core.models.painn.utils module core.models.schnet module core.models.scn module core.models.scn.sampling module core.models.scn.scn module core.models.scn.smearing module core.models.scn.spherical_harmonics module core.models.utils module core.models.utils.activations module core.models.utils.basis module core.modules module core.modules.evaluator module core.modules.exponential_moving_average module core.modules.loss module core.modules.normalization module core.modules.normalization._load_utils module core.modules.normalization.element_references module core.modules.normalization.normalizer module core.modules.scaling module core.modules.scaling.compat module core.modules.scaling.fit module core.modules.scaling.scale_factor module core.modules.scaling.util module core.modules.scheduler module core.modules.transforms module core.preprocessing module core.preprocessing.atoms_to_graphs module core.scripts module core.scripts.convert_hydra_to_release module core.scripts.download_data module core.scripts.download_large_files module core.scripts.eqv2_to_hydra_eqv2 module core.scripts.fit_normalizers module core.scripts.fit_references module core.scripts.gif_maker_parallelized module core.scripts.hpo module core.scripts.hpo.run_tune module core.scripts.hpo.run_tune_pbt module core.scripts.make_challenge_submission_file module core.scripts.make_lmdb_sizes module core.scripts.make_submission_file module core.scripts.preprocess_ef module core.scripts.preprocess_relaxed module core.scripts.uncompress module core.tasks module core.tasks.task module core.trainers module core.trainers.base_trainer module core.trainers.ocp_trainer module cosine_lr_lambda() (in module core.models.equiformer_v2.trainers.lr_scheduler) cosine_similarity() (in module core.modules.evaluator) CosineLRLambda (class in core.models.equiformer_v2.trainers.lr_scheduler) count (in module data.odac.promising_mof.promising_mof_energies.energy) count() (core.datasets.lmdb_database.LMDBDatabase method) (core.datasets.LMDBDatabase method) count_scf() (in module adsorbml.scripts.utils) counter (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) cpu (core.trainers.base_trainer.BaseTrainer attribute) (core.trainers.BaseTrainer attribute) create_dataset() (in module core.datasets) (in module core.datasets.base_dataset) create_dict_from_args() (in module core.common.utils) create_element_references() (in module core.modules.normalization.element_references) create_grid() (in module core.common.utils) create_interface_on_sites() (data.oc.core.interface_config.InterfaceConfig method) (data.oc.core.InterfaceConfig method) create_normalizer() (in module core.modules.normalization.normalizer) create_packmol_atoms() (data.oc.core.interface_config.InterfaceConfig method) (data.oc.core.InterfaceConfig method) CURRENT_DEVICE_STR (in module core.common.distutils) current_entry (in module data.odac.promising_mof.promising_mof_energies.energy), [1], [2], [3], [4], [5], [6], [7] custom_tile_atoms() (in module data.oc.core.adsorbate_slab_config) cutoff (core.models.dimenet_plus_plus.DimeNetPlusPlus attribute) (core.models.dimenet_plus_plus.DimeNetPlusPlusWrap attribute) (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.gaussian_rbf.GaussianRadialBasisLayer attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) (core.models.schnet.SchNetWrap attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) cutoff_list (core.models.scn.scn.EdgeBlock attribute) D damping (core.common.relaxation.optimizers.lbfgs_torch.LBFGS attribute) data module data.oc module data.oc.core module data.oc.core.adsorbate module data.oc.core.adsorbate_slab_config module data.oc.core.bulk module data.oc.core.interface_config module data.oc.core.ion module data.oc.core.multi_adsorbate_slab_config module data.oc.core.slab module data.oc.core.solvent module data.oc.databases module data.oc.databases.pkls module data.oc.databases.update module data.oc.experimental.get_energies module data.oc.experimental.merge_traj module data.oc.experimental.perturb_systems module data.oc.experimental.rattle_test module data.oc.experimental.utils module data.oc.scripts.precompute_sample_structures module data.oc.structure_generator module data.oc.utils module data.oc.utils.flag_anomaly module data.oc.utils.geometry module data.oc.utils.vasp module data.oc.utils.vasp_flags module data.odac module data.odac.force_field.FF_analysis module data.odac.promising_mof.promising_mof_energies.energy module data.odac.setup_vasp module data.om module data.om.biomolecules.geom.sample_geom_drugs module data.om.biomolecules.geom.write_geom_drugs_structures module data.om.omdata.orca module data.om.omdata.orca.calc module data.om.omdata.orca.recipes module data2train (core.datasets.oc22_lmdb_dataset.OC22LmdbDataset attribute) data_list_collater() (in module core.datasets) (in module core.datasets.lmdb_dataset) DatasetMetadata (class in core.datasets.base_dataset) DataTransforms (class in core.modules.transforms) DDPLoss (class in core.modules.loss) debug_log_entry_exit() (in module core.common.utils) decay (core.modules.exponential_moving_average.ExponentialMovingAverage attribute) decompose (core.models.equiformer_v2.heads.rank2.Rank2SymmetricTensorHead attribute) (core.models.equiformer_v2.heads.Rank2SymmetricTensorHead attribute) decompose_tensor() (in module core.modules.transforms) decompress_list_of_files() (in module core.scripts.uncompress) def_counts_df (in module data.odac.promising_mof.promising_mof_energies.energy) DEFAULT_CLIENT (in module ocpapi.workflows.adsorbates) DEFAULT_ENV_VARS (in module core.common.utils) degrees (core.common.transforms.RandomRotate attribute) DELETE (ocpapi.Lifetime attribute) (ocpapi.workflows.adsorbates.Lifetime attribute) (ocpapi.workflows.Lifetime attribute) delete() (core.datasets.lmdb_database.LMDBDatabase method) (core.datasets.LMDBDatabase method) delete_adsorbate_slab_relaxations() (ocpapi.Client method) (ocpapi.client.Client method) (ocpapi.client.client.Client method) deleted_ids (core.datasets.lmdb_database.LMDBDatabase attribute) (core.datasets.LMDBDatabase attribute) denorm() (core.modules.normalization.normalizer.Normalizer method) Dense (class in core.models.gemnet.layers.base_layers) (class in core.models.gemnet_gp.layers.base_layers) (class in core.models.gemnet_oc.layers.base_layers) dense (core.models.gemnet.layers.embedding_block.EdgeEmbedding attribute) (core.models.gemnet_gp.layers.embedding_block.EdgeEmbedding attribute) (core.models.gemnet_oc.layers.embedding_block.EdgeEmbedding attribute) dense_ba (core.models.gemnet.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_gp.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_oc.layers.interaction_block.TripletInteraction attribute) dense_ca (core.models.gemnet.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet_gp.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet_oc.layers.interaction_block.InteractionBlock attribute) dense_db (core.models.gemnet_oc.layers.interaction_block.QuadrupletInteraction attribute) dense_mlp (core.models.gemnet.layers.base_layers.ResidualLayer attribute) (core.models.gemnet_gp.layers.base_layers.ResidualLayer attribute) (core.models.gemnet_oc.layers.base_layers.ResidualLayer attribute) dense_rbf (core.models.gemnet.layers.atom_update_block.AtomUpdateBlock attribute) (core.models.gemnet_gp.layers.atom_update_block.AtomUpdateBlock attribute) (core.models.gemnet_oc.layers.atom_update_block.AtomUpdateBlock attribute) dense_rbf_F (core.models.gemnet_gp.layers.atom_update_block.OutputBlock attribute) dereference() (core.modules.normalization.element_references.LinearReferences method) describe_fairchem() (in module core.common.tutorial_utils) desorption_cutoff_multiplier (data.oc.utils.DetectTrajAnomaly attribute) (data.oc.utils.flag_anomaly.DetectTrajAnomaly attribute) DESORPTION_CUTOFF_MULTIPLIER (in module adsorbml.scripts.process_mlrs) DESORPTION_REACTION_DB_PATH (in module cattsunami.databases) DetectTrajAnomaly (class in data.oc.utils) (class in data.oc.utils.flag_anomaly) device (core.common.data_parallel.BalancedBatchSampler attribute) (core.common.relaxation.optimizers.lbfgs_torch.LBFGS attribute) (core.models.base.HydraModel attribute) (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.so3.CoefficientMappingModule attribute) (core.models.equiformer_v2.so3.SO3_Embedding attribute) (core.models.escn.so3.CoefficientMapping attribute) (core.models.escn.so3.SO3_Embedding attribute) (core.models.escn.so3.SO3_Rotation attribute) dict_set_recursively() (in module core.common.utils) DimeNetPlusPlus (class in core.models.dimenet_plus_plus) DimeNetPlusPlusWrap (class in core.models.dimenet_plus_plus) DimeNetPlusPlusWrapBackbone (class in core.models.dimenet_plus_plus) DimeNetPlusPlusWrapEnergyAndForceHead (class in core.models.dimenet_plus_plus) direct_forces (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.gemnet.GemNetTEnergyAndGradForceHead attribute) (core.models.gemnet.gemnet.GemNetTForceHead attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet.layers.atom_update_block.OutputBlock attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) (core.models.gemnet_gp.layers.atom_update_block.OutputBlock attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOCEnergyAndGradForceHead attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOCForceHead attribute) (core.models.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.layers.atom_update_block.OutputBlock attribute) (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) (core.models.painn.painn.PaiNNForceHead attribute) disabled (core.common.data_parallel.BalancedBatchSampler attribute) DISSOCIATION_REACTION_DB_PATH (in module cattsunami.databases) dist_block (core.models.scn.scn.EdgeBlock attribute) distance_expansion (core.models.escn.escn.EdgeBlock attribute) (core.models.escn.escn_exportable.EdgeBlock attribute) (core.models.scn.scn.DistanceBlock attribute) (core.models.scn.scn.EdgeBlock attribute) distance_function (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) distance_point_plane() (data.oc.utils.geometry.Geometry static method) distance_resolution (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) DistanceBlock (class in core.models.scn.scn) DISTRIBUTED_PORT (in module core.common.distutils) divide_and_check_no_remainder() (in module core.common.gp_utils) DOES_NOT_EXIST (ocpapi.client.models.Status attribute) (ocpapi.client.Status attribute) (ocpapi.Status attribute) down_projection (core.models.gemnet.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_gp.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_oc.layers.interaction_block.PairInteraction attribute) (core.models.gemnet_oc.layers.interaction_block.QuadrupletInteraction attribute) (core.models.gemnet_oc.layers.interaction_block.TripletInteraction attribute) download_file_group() (in module core.scripts.download_large_files) DOWNLOAD_LINKS_is2re (in module core.scripts.download_data) DOWNLOAD_LINKS_s2ef (in module core.scripts.download_data) drop (core.models.equiformer_v2.drop.EquivariantDropout attribute) (core.models.equiformer_v2.drop.EquivariantDropoutArraySphericalHarmonics attribute) drop_graph (core.models.equiformer_v2.drop.EquivariantDropoutArraySphericalHarmonics attribute) drop_path (core.models.equiformer_v2.transformer_block.TransBlockV2 attribute) drop_path() (in module core.models.equiformer_v2.drop) drop_path_rate (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) drop_prob (core.models.equiformer_v2.drop.DropPath attribute) (core.models.equiformer_v2.drop.EquivariantDropout attribute) (core.models.equiformer_v2.drop.EquivariantDropoutArraySphericalHarmonics attribute) (core.models.equiformer_v2.drop.EquivariantScalarsDropout attribute) (core.models.equiformer_v2.drop.GraphDropPath attribute) DropPath (class in core.models.equiformer_v2.drop) dtype (core.models.equiformer_v2.so3.SO3_Embedding attribute) (core.models.escn.so3.SO3_Embedding attribute) (core.models.escn.so3.SO3_Rotation attribute) E early_stop_batch (core.common.relaxation.optimizers.lbfgs_torch.LBFGS attribute) edge_atom_interaction (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.GemNetOC attribute) edge_block (core.models.escn.escn.MessageBlock attribute) (core.models.escn.escn_exportable.MessageBlock attribute) edge_blocks (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) edge_channels (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.EdgeBlock attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn.MessageBlock attribute) (core.models.escn.escn_exportable.EdgeBlock attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.escn.escn_exportable.MessageBlock attribute) edge_channels_list (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.input_block.EdgeDegreeEmbedding attribute) (core.models.equiformer_v2.so2_ops.SO2_Convolution attribute) (core.models.equiformer_v2.so2_ops.SO2_Linear attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) edge_degree_embedding (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) edge_distance (core.models.base.GraphData attribute) edge_distance_vec (core.models.base.GraphData attribute) edge_emb (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.GemNetOC attribute) edge_index (core.models.base.GraphData attribute) edge_level (core.models.equiformer_v2.heads.rank2.Rank2Block attribute) (core.models.equiformer_v2.heads.rank2.Rank2DecompositionEdgeBlock attribute) EdgeBlock (class in core.models.escn.escn) (class in core.models.escn.escn_exportable) (class in core.models.scn.scn) EdgeDegreeEmbedding (class in core.models.equiformer_v2.input_block) EdgeEmbedding (class in core.models.gemnet.layers.embedding_block) (class in core.models.gemnet_gp.layers.embedding_block) (class in core.models.gemnet_oc.layers.embedding_block) efficient (core.models.gemnet.layers.spherical_basis.CircularBasisLayer attribute) (core.models.gemnet_gp.layers.spherical_basis.CircularBasisLayer attribute) EfficientInteractionBilinear (class in core.models.gemnet.layers.efficient) (class in core.models.gemnet_gp.layers.efficient) (class in core.models.gemnet_oc.layers.efficient) EfficientInteractionDownProjection (class in core.models.gemnet.layers.efficient) (class in core.models.gemnet_gp.layers.efficient) elementrefs (core.trainers.base_trainer.BaseTrainer attribute) (core.trainers.BaseTrainer attribute) elements (ocpapi.Bulk attribute) (ocpapi.client.Bulk attribute) (ocpapi.client.models.Bulk attribute) emb (core.models.dimenet_plus_plus.DimeNetPlusPlus attribute) emb_size (core.models.equiformer_v2.heads.rank2.Rank2Block attribute) (core.models.equiformer_v2.heads.rank2.Rank2DecompositionEdgeBlock attribute) (core.models.gemnet.layers.efficient.EfficientInteractionBilinear attribute) (core.models.gemnet.layers.embedding_block.AtomEmbedding attribute) (core.models.gemnet_gp.layers.efficient.EfficientInteractionBilinear attribute) (core.models.gemnet_gp.layers.embedding_block.AtomEmbedding attribute) (core.models.gemnet_oc.layers.embedding_block.AtomEmbedding attribute) emb_size_in (core.models.gemnet_oc.layers.efficient.EfficientInteractionBilinear attribute) emb_size_interm (core.models.gemnet.layers.efficient.EfficientInteractionBilinear attribute) (core.models.gemnet.layers.efficient.EfficientInteractionDownProjection attribute) (core.models.gemnet_gp.layers.efficient.EfficientInteractionBilinear attribute) (core.models.gemnet_gp.layers.efficient.EfficientInteractionDownProjection attribute) (core.models.gemnet_oc.layers.efficient.EfficientInteractionBilinear attribute) emb_size_out (core.models.gemnet_oc.layers.efficient.EfficientInteractionBilinear attribute) embeddings (core.models.gemnet.layers.embedding_block.AtomEmbedding attribute) (core.models.gemnet_gp.layers.embedding_block.AtomEmbedding attribute) (core.models.gemnet_oc.layers.embedding_block.AtomEmbedding attribute) enabled (core.models.gemnet_oc.layers.force_scaler.ForceScaler attribute) energy (ocpapi.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.models.AdsorbateSlabRelaxationResult attribute) energy_block (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.heads.EqV2ScalarHead attribute) (core.models.equiformer_v2.heads.scalar.EqV2ScalarHead attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn.eSCNEnergyHead attribute) (core.models.escn.escn_exportable.eSCN attribute) energy_fc1 (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) energy_fc2 (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) energy_fc3 (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) energy_forces_within_threshold() (in module core.modules.evaluator) energy_trajectory (ocpapi.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.models.AdsorbateSlabRelaxationResult attribute) energy_within_threshold() (in module core.modules.evaluator) EnergyBlock (class in core.models.escn.escn) (class in core.models.escn.escn_exportable) enforce_max_neighbors_strictly (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.GemNetOC attribute) ensure_div() (in module core.common.gp_utils) ensure_fitted() (in module core.modules.scaling.util) enumerate_surfaces_for_saving() (in module data.oc.scripts.precompute_sample_structures) envelope (core.models.gemnet.layers.radial_basis.RadialBasis attribute) ephemeral (ocpapi.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.client.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.client.models.AdsorbateSlabRelaxationsRequest attribute) epoch (core.trainers.base_trainer.BaseTrainer attribute) (core.trainers.BaseTrainer attribute) eps (core.models.equiformer_v2.layer_norm.EquivariantLayerNormArray attribute) (core.models.equiformer_v2.layer_norm.EquivariantLayerNormArraySphericalHarmonics attribute) (core.models.equiformer_v2.layer_norm.EquivariantRMSNormArraySphericalHarmonics attribute) (core.models.equiformer_v2.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 attribute) EquiformerV2 (class in core.models.equiformer_v2) (class in core.models.equiformer_v2.equiformer_v2_deprecated) EquiformerV2Backbone (class in core.models.equiformer_v2.equiformer_v2) EquiformerV2EnergyHead (class in core.models.equiformer_v2.equiformer_v2) EquiformerV2EnergyTrainer (class in core.models.equiformer_v2.trainers.energy_trainer) EquiformerV2ForceHead (class in core.models.equiformer_v2.equiformer_v2) EquiformerV2ForcesTrainer (class in core.models.equiformer_v2.trainers.forces_trainer) EquivariantDegreeLayerScale (class in core.models.equiformer_v2.layer_norm) EquivariantDropout (class in core.models.equiformer_v2.drop) EquivariantDropoutArraySphericalHarmonics (class in core.models.equiformer_v2.drop) EquivariantLayerNormArray (class in core.models.equiformer_v2.layer_norm) EquivariantLayerNormArraySphericalHarmonics (class in core.models.equiformer_v2.layer_norm) EquivariantRMSNormArraySphericalHarmonics (class in core.models.equiformer_v2.layer_norm) EquivariantRMSNormArraySphericalHarmonicsV2 (class in core.models.equiformer_v2.layer_norm) EquivariantScalarsDropout (class in core.models.equiformer_v2.drop) eqv2_init_weights() (in module core.models.equiformer_v2.weight_initialization) eqv2_uniform_init_linear_weights() (in module core.models.equiformer_v2.weight_initialization) EqV2ScalarHead (class in core.models.equiformer_v2.heads) (class in core.models.equiformer_v2.heads.scalar) EqV2VectorHead (class in core.models.equiformer_v2.heads) (class in core.models.equiformer_v2.heads.vector) eSCN (class in core.models.escn) (class in core.models.escn.escn) (class in core.models.escn.escn_exportable) eSCNBackbone (class in core.models.escn.escn) eSCNEnergyHead (class in core.models.escn.escn) eSCNForceHead (class in core.models.escn.escn) eval() (core.modules.evaluator.Evaluator method) Evaluator (class in core.modules.evaluator) expand_edge() (core.models.equiformer_v2.so3.SO3_Embedding method) (core.models.escn.so3.SO3_Embedding method) ExponentialEnvelope (class in core.models.gemnet.layers.radial_basis) (class in core.models.gemnet_gp.layers.radial_basis) (class in core.models.gemnet_oc.layers.radial_basis) ExponentialMovingAverage (class in core.modules.exponential_moving_average) export (core.models.escn.escn_exportable.eSCN attribute) extensive (core.models.equiformer_v2.heads.rank2.Rank2Block attribute) (core.models.equiformer_v2.heads.rank2.Rank2DecompositionEdgeBlock attribute) (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.gemnet.GemNetTEnergyAndGradForceHead attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOCEnergyAndGradForceHead attribute) (core.models.gemnet_oc.GemNetOC attribute) extra_m0_output_channels (core.models.equiformer_v2.so2_ops.SO2_Convolution attribute) extra_repr() (core.models.equiformer_v2.activation.ScaledSiLU method) (core.models.equiformer_v2.activation.ScaledSmoothLeakyReLU method) (core.models.equiformer_v2.activation.SmoothLeakyReLU method) (core.models.equiformer_v2.drop.DropPath method) (core.models.equiformer_v2.drop.EquivariantDropoutArraySphericalHarmonics method) (core.models.equiformer_v2.drop.EquivariantScalarsDropout method) (core.models.equiformer_v2.drop.GraphDropPath method) (core.models.equiformer_v2.gaussian_rbf.GaussianRadialBasisLayer method) extract_box_properties() (data.oc.utils.geometry.Geometry static method) extract_file() (in module data.oc.experimental.get_energies) (in module data.oc.experimental.merge_traj) F FAILED_RELAXATION (ocpapi.client.models.Status attribute) (ocpapi.client.Status attribute) (ocpapi.Status attribute) fairchem_main() (in module core.common.tutorial_utils) fairchem_root() (in module core.common.tutorial_utils) fc (core.models.equiformer_v2.so2_ops.SO2_m_Convolution attribute) fc1 (core.models.escn.escn.EnergyBlock attribute) (core.models.escn.escn.ForceBlock attribute) (core.models.escn.escn_exportable.EnergyBlock attribute) (core.models.escn.escn_exportable.ForceBlock attribute) (core.models.scn.smearing.SiLUSmearing attribute) fc1_dist (core.models.escn.escn.EdgeBlock attribute) (core.models.escn.escn.SO2Conv attribute) (core.models.escn.escn_exportable.EdgeBlock attribute) (core.models.escn.escn_exportable.SO2Conv attribute) (core.models.scn.scn.DistanceBlock attribute) (core.models.scn.scn.MessageBlock attribute) fc1_dist0 (core.models.escn.escn.SO2Block attribute) (core.models.escn.escn_exportable.SO2Block attribute) fc1_edge (core.models.scn.scn.MessageBlock attribute) fc1_edge_attr (core.models.escn.escn.EdgeBlock attribute) (core.models.escn.escn_exportable.EdgeBlock attribute) (core.models.scn.scn.DistanceBlock attribute) fc1_edge_proj (core.models.scn.scn.MessageBlock attribute) fc1_i (core.models.escn.escn.SO2Conv attribute) (core.models.escn.escn_exportable.SO2Conv attribute) fc1_m0 (core.models.escn.escn.SO2Block attribute) (core.models.escn.escn_exportable.SO2Block attribute) fc1_r (core.models.escn.escn.SO2Conv attribute) (core.models.escn.escn_exportable.SO2Conv attribute) fc1_sphere (core.models.escn.escn.LayerBlock attribute) (core.models.escn.escn_exportable.LayerBlock attribute) fc2 (core.models.escn.escn.EnergyBlock attribute) (core.models.escn.escn.ForceBlock attribute) (core.models.escn.escn_exportable.EnergyBlock attribute) (core.models.escn.escn_exportable.ForceBlock attribute) fc2_edge (core.models.scn.scn.MessageBlock attribute) fc2_i (core.models.escn.escn.SO2Conv attribute) (core.models.escn.escn_exportable.SO2Conv attribute) fc2_m0 (core.models.escn.escn.SO2Block attribute) (core.models.escn.escn_exportable.SO2Block attribute) fc2_r (core.models.escn.escn.SO2Conv attribute) (core.models.escn.escn_exportable.SO2Conv attribute) fc2_sphere (core.models.escn.escn.LayerBlock attribute) (core.models.escn.escn_exportable.LayerBlock attribute) fc3 (core.models.escn.escn.EnergyBlock attribute) (core.models.escn.escn.ForceBlock attribute) (core.models.escn.escn_exportable.EnergyBlock attribute) (core.models.escn.escn_exportable.ForceBlock attribute) fc3_sphere (core.models.escn.escn.LayerBlock attribute) (core.models.escn.escn_exportable.LayerBlock attribute) fc_m0 (core.models.equiformer_v2.so2_ops.SO2_Convolution attribute) (core.models.equiformer_v2.so2_ops.SO2_Linear attribute) FeedForwardNetwork (class in core.models.equiformer_v2.transformer_block) ffn (core.models.equiformer_v2.transformer_block.TransBlockV2 attribute) ffn_activation (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) ffn_hidden_channels (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) FILE_GROUPS (in module core.scripts.download_large_files) filter() (core.common.utils.SeverityLevelBetween method) filter_kwargs() (core.models.equiformer_v2.trainers.lr_scheduler.LRScheduler method) (core.modules.scheduler.LRScheduler method) filter_ml_data() (in module adsorbml.scripts.dense_eval) final_atoms (data.oc.utils.DetectTrajAnomaly attribute) (data.oc.utils.flag_anomaly.DetectTrajAnomaly attribute) final_slab_atoms (data.oc.utils.DetectTrajAnomaly attribute) (data.oc.utils.flag_anomaly.DetectTrajAnomaly attribute) find_adsorbate_binding_sites() (in module ocpapi) (in module ocpapi.workflows) (in module ocpapi.workflows.adsorbates) find_relative_file_in_paths() (in module core.common.utils) find_surface_atoms_by_height() (in module data.oc.core.slab) find_surface_atoms_with_voronoi_given_height() (in module data.oc.core.slab) finite_force_results (core.models.gemnet_oc.layers.force_scaler.ForceScaler attribute) fit_() (core.modules.scaling.scale_factor.ScaleFactor method) (core.modules.scaling.ScaleFactor method) fit_context_() (core.modules.scaling.scale_factor.ScaleFactor method) (core.modules.scaling.ScaleFactor method) fit_linear_references() (in module core.modules.normalization.element_references) fit_linref() (in module core.scripts.fit_references) fit_normalizers() (in module core.modules.normalization.normalizer) fit_norms() (in module core.scripts.fit_normalizers) fitted (core.modules.scaling.scale_factor.ScaleFactor property) (core.modules.scaling.ScaleFactor property) Flags (class in core.common.flags) flags (in module core.common.flags) flip_struct() (in module data.oc.core.slab) (in module data.oc.scripts.precompute_sample_structures) FlipGrid() (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper method) force_block (core.models.equiformer_v2.heads.EqV2VectorHead attribute) (core.models.equiformer_v2.heads.vector.EqV2VectorHead attribute) (core.models.escn.escn.eSCNForceHead attribute) (core.models.escn.escn_exportable.eSCN attribute) force_consistent (core.common.relaxation.optimizers.lbfgs_torch.LBFGS attribute) force_fc1 (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) force_fc2 (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) force_fc3 (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) force_scaler (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOCEnergyAndGradForceHead attribute) (core.models.gemnet_oc.GemNetOC attribute) ForceBlock (class in core.models.escn.escn) (class in core.models.escn.escn_exportable) forces (ocpapi.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.models.AdsorbateSlabRelaxationResult attribute) forces_coupled (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOCForceHead attribute) (core.models.gemnet_oc.GemNetOC attribute) ForceScaler (class in core.models.gemnet_oc.layers.force_scaler) forcesx_mae() (in module core.modules.evaluator) forcesx_mse() (in module core.modules.evaluator) forcesy_mae() (in module core.modules.evaluator) forcesy_mse() (in module core.modules.evaluator) forcesz_mae() (in module core.modules.evaluator) forcesz_mse() (in module core.modules.evaluator) ForkedPdb (class in core.common.test_utils) formula (ocpapi.Bulk attribute) (ocpapi.client.Bulk attribute) (ocpapi.client.models.Bulk attribute) forward() (core.common.gp_utils.CopyToModelParallelRegion static method) (core.common.gp_utils.GatherFromModelParallelRegion static method) (core.common.gp_utils.ReduceFromModelParallelRegion static method) (core.common.gp_utils.ScatterToModelParallelRegion static method) (core.models.base.BackboneInterface method) (core.models.base.HeadInterface method) (core.models.base.HydraModel method) (core.models.dimenet_plus_plus.DimeNetPlusPlus method) (core.models.dimenet_plus_plus.DimeNetPlusPlusWrap method) (core.models.dimenet_plus_plus.DimeNetPlusPlusWrapBackbone method) (core.models.dimenet_plus_plus.DimeNetPlusPlusWrapEnergyAndForceHead method) (core.models.dimenet_plus_plus.InteractionPPBlock method) (core.models.dimenet_plus_plus.OutputPPBlock method) (core.models.equiformer_v2.activation.GateActivation method) (core.models.equiformer_v2.activation.S2Activation method) (core.models.equiformer_v2.activation.ScaledSigmoid method) (core.models.equiformer_v2.activation.ScaledSiLU method) (core.models.equiformer_v2.activation.ScaledSmoothLeakyReLU method) (core.models.equiformer_v2.activation.ScaledSwiGLU method) (core.models.equiformer_v2.activation.SeparableS2Activation method) (core.models.equiformer_v2.activation.SmoothLeakyReLU method) (core.models.equiformer_v2.activation.SwiGLU method) (core.models.equiformer_v2.drop.DropPath method) (core.models.equiformer_v2.drop.EquivariantDropout method) (core.models.equiformer_v2.drop.EquivariantDropoutArraySphericalHarmonics method) (core.models.equiformer_v2.drop.EquivariantScalarsDropout method) (core.models.equiformer_v2.drop.GraphDropPath method) (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone method) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 method) (core.models.equiformer_v2.EquiformerV2 method) (core.models.equiformer_v2.gaussian_rbf.GaussianRadialBasisLayer method) (core.models.equiformer_v2.heads.EqV2ScalarHead method) (core.models.equiformer_v2.heads.EqV2VectorHead method) (core.models.equiformer_v2.heads.rank2.Rank2Block method) (core.models.equiformer_v2.heads.rank2.Rank2DecompositionEdgeBlock method) (core.models.equiformer_v2.heads.rank2.Rank2SymmetricTensorHead method) (core.models.equiformer_v2.heads.Rank2SymmetricTensorHead method) (core.models.equiformer_v2.heads.scalar.EqV2ScalarHead method) (core.models.equiformer_v2.heads.vector.EqV2VectorHead method) (core.models.equiformer_v2.input_block.EdgeDegreeEmbedding method) (core.models.equiformer_v2.layer_norm.EquivariantDegreeLayerScale method) (core.models.equiformer_v2.layer_norm.EquivariantLayerNormArray method) (core.models.equiformer_v2.layer_norm.EquivariantLayerNormArraySphericalHarmonics method) (core.models.equiformer_v2.layer_norm.EquivariantRMSNormArraySphericalHarmonics method) (core.models.equiformer_v2.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 method) (core.models.equiformer_v2.radial_function.RadialFunction method) (core.models.equiformer_v2.so2_ops.SO2_Convolution method) (core.models.equiformer_v2.so2_ops.SO2_Linear method) (core.models.equiformer_v2.so2_ops.SO2_m_Convolution method) (core.models.equiformer_v2.so3.SO3_Linear method) (core.models.equiformer_v2.so3.SO3_LinearV2 method) (core.models.equiformer_v2.transformer_block.FeedForwardNetwork method) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention method) (core.models.equiformer_v2.transformer_block.TransBlockV2 method) (core.models.escn.eSCN method) (core.models.escn.escn.EdgeBlock method) (core.models.escn.escn.EnergyBlock method) (core.models.escn.escn.eSCN method) (core.models.escn.escn.eSCNBackbone method) (core.models.escn.escn.eSCNEnergyHead method) (core.models.escn.escn.eSCNForceHead method) (core.models.escn.escn.ForceBlock method) (core.models.escn.escn.LayerBlock method) (core.models.escn.escn.MessageBlock method) (core.models.escn.escn.SO2Block method) (core.models.escn.escn.SO2Conv method) (core.models.escn.escn_exportable.EdgeBlock method) (core.models.escn.escn_exportable.EnergyBlock method) (core.models.escn.escn_exportable.eSCN method) (core.models.escn.escn_exportable.ForceBlock method) (core.models.escn.escn_exportable.LayerBlock method) (core.models.escn.escn_exportable.MessageBlock method) (core.models.escn.escn_exportable.SO2Block method) (core.models.escn.escn_exportable.SO2Conv method) (core.models.gemnet.gemnet.GemNetT method) (core.models.gemnet.gemnet.GemNetTBackbone method) (core.models.gemnet.gemnet.GemNetTEnergyAndGradForceHead method) (core.models.gemnet.gemnet.GemNetTForceHead method) (core.models.gemnet.GemNetT method) (core.models.gemnet.layers.atom_update_block.AtomUpdateBlock method) (core.models.gemnet.layers.atom_update_block.OutputBlock method) (core.models.gemnet.layers.base_layers.Dense method) (core.models.gemnet.layers.base_layers.ResidualLayer method) (core.models.gemnet.layers.base_layers.ScaledSiLU method) (core.models.gemnet.layers.base_layers.SiQU method) (core.models.gemnet.layers.efficient.EfficientInteractionBilinear method) (core.models.gemnet.layers.efficient.EfficientInteractionDownProjection method) (core.models.gemnet.layers.embedding_block.AtomEmbedding method) (core.models.gemnet.layers.embedding_block.EdgeEmbedding method) (core.models.gemnet.layers.interaction_block.InteractionBlockTripletsOnly method) (core.models.gemnet.layers.interaction_block.TripletInteraction method) (core.models.gemnet.layers.radial_basis.BernsteinBasis method) (core.models.gemnet.layers.radial_basis.ExponentialEnvelope method) (core.models.gemnet.layers.radial_basis.PolynomialEnvelope method) (core.models.gemnet.layers.radial_basis.RadialBasis method) (core.models.gemnet.layers.radial_basis.SphericalBesselBasis method) (core.models.gemnet.layers.spherical_basis.CircularBasisLayer method) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT method) (core.models.gemnet_gp.GraphParallelGemNetT method) (core.models.gemnet_gp.layers.atom_update_block.AtomUpdateBlock method) (core.models.gemnet_gp.layers.atom_update_block.OutputBlock method) (core.models.gemnet_gp.layers.base_layers.Dense method) (core.models.gemnet_gp.layers.base_layers.ResidualLayer method) (core.models.gemnet_gp.layers.base_layers.ScaledSiLU method) (core.models.gemnet_gp.layers.base_layers.SiQU method) (core.models.gemnet_gp.layers.efficient.EfficientInteractionBilinear method) (core.models.gemnet_gp.layers.efficient.EfficientInteractionDownProjection method) (core.models.gemnet_gp.layers.embedding_block.AtomEmbedding method) (core.models.gemnet_gp.layers.embedding_block.EdgeEmbedding method) (core.models.gemnet_gp.layers.interaction_block.InteractionBlockTripletsOnly method) (core.models.gemnet_gp.layers.interaction_block.TripletInteraction method) (core.models.gemnet_gp.layers.radial_basis.BernsteinBasis method) (core.models.gemnet_gp.layers.radial_basis.ExponentialEnvelope method) (core.models.gemnet_gp.layers.radial_basis.PolynomialEnvelope method) (core.models.gemnet_gp.layers.radial_basis.RadialBasis method) (core.models.gemnet_gp.layers.radial_basis.SphericalBesselBasis method) (core.models.gemnet_gp.layers.spherical_basis.CircularBasisLayer method) (core.models.gemnet_oc.gemnet_oc.GemNetOC method) (core.models.gemnet_oc.gemnet_oc.GemNetOCBackbone method) (core.models.gemnet_oc.gemnet_oc.GemNetOCEnergyAndGradForceHead method) (core.models.gemnet_oc.gemnet_oc.GemNetOCForceHead method) (core.models.gemnet_oc.GemNetOC method) (core.models.gemnet_oc.layers.atom_update_block.AtomUpdateBlock method) (core.models.gemnet_oc.layers.atom_update_block.OutputBlock method) (core.models.gemnet_oc.layers.base_layers.Dense method) (core.models.gemnet_oc.layers.base_layers.ResidualLayer method) (core.models.gemnet_oc.layers.base_layers.ScaledSiLU method) (core.models.gemnet_oc.layers.efficient.BasisEmbedding method) (core.models.gemnet_oc.layers.efficient.EfficientInteractionBilinear method) (core.models.gemnet_oc.layers.embedding_block.AtomEmbedding method) (core.models.gemnet_oc.layers.embedding_block.EdgeEmbedding method) (core.models.gemnet_oc.layers.interaction_block.InteractionBlock method) (core.models.gemnet_oc.layers.interaction_block.PairInteraction method) (core.models.gemnet_oc.layers.interaction_block.QuadrupletInteraction method) (core.models.gemnet_oc.layers.interaction_block.TripletInteraction method) (core.models.gemnet_oc.layers.radial_basis.BernsteinBasis method) (core.models.gemnet_oc.layers.radial_basis.ExponentialEnvelope method) (core.models.gemnet_oc.layers.radial_basis.GaussianBasis method) (core.models.gemnet_oc.layers.radial_basis.PolynomialEnvelope method) (core.models.gemnet_oc.layers.radial_basis.RadialBasis method) (core.models.gemnet_oc.layers.radial_basis.SphericalBesselBasis method) (core.models.gemnet_oc.layers.spherical_basis.CircularBasisLayer method) (core.models.gemnet_oc.layers.spherical_basis.SphericalBasisLayer method) (core.models.painn.PaiNN method) (core.models.painn.painn.GatedEquivariantBlock method) (core.models.painn.painn.PaiNN method) (core.models.painn.painn.PaiNNBackbone method) (core.models.painn.painn.PaiNNEnergyHead method) (core.models.painn.painn.PaiNNForceHead method) (core.models.painn.painn.PaiNNMessage method) (core.models.painn.painn.PaiNNOutput method) (core.models.painn.painn.PaiNNUpdate method) (core.models.schnet.SchNetWrap method) (core.models.scn.scn.DistanceBlock method) (core.models.scn.scn.EdgeBlock method) (core.models.scn.scn.MessageBlock method) (core.models.scn.scn.SphericalChannelNetwork method) (core.models.scn.smearing.GaussianSmearing method) (core.models.scn.smearing.LinearSigmoidSmearing method) (core.models.scn.smearing.SigmoidSmearing method) (core.models.scn.smearing.SiLUSmearing method) (core.models.scn.SphericalChannelNetwork method) (core.models.utils.activations.Act method) (core.models.utils.basis.Basis method) (core.models.utils.basis.FourierSmearing method) (core.models.utils.basis.GaussianSmearing method) (core.models.utils.basis.Sine method) (core.models.utils.basis.SINESmearing method) (core.models.utils.basis.SIREN method) (core.models.utils.basis.SphericalSmearing method) (core.modules.loss.DDPLoss method) (core.modules.loss.L2NormLoss method) (core.modules.loss.MAELoss method) (core.modules.loss.MSELoss method) (core.modules.loss.PerAtomMAELoss method) (core.modules.normalization.element_references.LinearReferences method) (core.modules.normalization.normalizer.Normalizer method) (core.modules.scaling.scale_factor.ScaleFactor method) (core.modules.scaling.ScaleFactor method) forward_trainable() (core.models.escn.escn_exportable.eSCN method) FourierSmearing (class in core.models.utils.basis) freq_filter (core.models.utils.basis.FourierSmearing attribute) (core.models.utils.basis.SINESmearing attribute) frequencies (core.models.gemnet.layers.radial_basis.SphericalBesselBasis attribute) (core.models.gemnet_gp.layers.radial_basis.SphericalBesselBasis attribute) (core.models.gemnet_oc.layers.radial_basis.SphericalBesselBasis attribute) from_atoms() (data.oc.core.Slab class method) (data.oc.core.slab.Slab class method) from_bulk_get_all_slabs() (data.oc.core.Slab class method) (data.oc.core.slab.Slab class method) from_bulk_get_random_slab() (data.oc.core.Slab class method) (data.oc.core.slab.Slab class method) from_bulk_get_specific_millers() (data.oc.core.Slab class method) (data.oc.core.slab.Slab class method) from_grid() (core.models.equiformer_v2.so3.SO3_Grid method) (core.models.escn.so3.SO3_Grid method) (core.models.escn.so3_exportable.SO3_Grid method) from_precomputed_slabs_pkl() (data.oc.core.Slab class method) (data.oc.core.slab.Slab class method) FromGrid() (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper method) G ga (core.models.equiformer_v2.transformer_block.TransBlockV2 attribute) gate_act (core.models.equiformer_v2.activation.GateActivation attribute) GateActivation (class in core.models.equiformer_v2.activation) GatedEquivariantBlock (class in core.models.painn.painn) gather_from_model_parallel_region() (in module core.common.gp_utils) gather_objects() (in module core.common.distutils) GatherFromModelParallelRegion (class in core.common.gp_utils) gaussian() (in module core.models.equiformer_v2.gaussian_rbf) GaussianBasis (class in core.models.gemnet_oc.layers.radial_basis) GaussianRadialBasisLayer (class in core.models.equiformer_v2.gaussian_rbf) GaussianSmearing (class in core.models.scn.smearing) (class in core.models.utils.basis) GemNetOC (class in core.models.gemnet_oc) (class in core.models.gemnet_oc.gemnet_oc) GemNetOCBackbone (class in core.models.gemnet_oc.gemnet_oc) GemNetOCEnergyAndGradForceHead (class in core.models.gemnet_oc.gemnet_oc) GemNetOCForceHead (class in core.models.gemnet_oc.gemnet_oc) GemNetT (class in core.models.gemnet) (class in core.models.gemnet.gemnet) GemNetTBackbone (class in core.models.gemnet.gemnet) GemNetTEnergyAndGradForceHead (class in core.models.gemnet.gemnet) GemNetTForceHead (class in core.models.gemnet.gemnet) generate_graph() (core.models.base.GraphModelMixin method) generate_graph_dict() (core.models.gemnet_oc.gemnet_oc.GemNetOC method) (core.models.gemnet_oc.GemNetOC method) generate_graph_values() (core.models.painn.PaiNN method) (core.models.painn.painn.PaiNN method) generate_interaction_graph() (core.models.gemnet.gemnet.GemNetT method) (core.models.gemnet.GemNetT method) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT method) (core.models.gemnet_gp.GraphParallelGemNetT method) generate_yml_config() (in module core.common.tutorial_utils) Geometry (class in data.oc.utils.geometry) get() (core.common.registry.Registry class method) get_adsorbate_slab_configs() (ocpapi.Client method) (ocpapi.client.Client method) (ocpapi.client.client.Client method) get_adsorbate_slab_relaxation_results() (in module ocpapi) (in module ocpapi.workflows) (in module ocpapi.workflows.adsorbates) get_adsorbate_slab_relaxations_request() (ocpapi.Client method) (ocpapi.client.Client method) (ocpapi.client.client.Client method) get_adsorbate_slab_relaxations_results() (ocpapi.Client method) (ocpapi.client.Client method) (ocpapi.client.client.Client method) get_adsorbates() (ocpapi.Client method) (ocpapi.client.Client method) (ocpapi.client.client.Client method) get_angle() (in module core.models.gemnet_oc.utils) get_atoms() (core.datasets.ase_datasets.AseAtomsDataset method) (core.datasets.ase_datasets.AseDBDataset method) (core.datasets.ase_datasets.AseReadDataset method) (core.datasets.ase_datasets.AseReadMultiStructureDataset method) (core.datasets.AseDBDataset method) (core.datasets.AseReadDataset method) (core.datasets.AseReadMultiStructureDataset method) get_bases() (core.models.gemnet_oc.gemnet_oc.GemNetOC method) (core.models.gemnet_oc.GemNetOC method) get_best_sites_for_product1() (cattsunami.core.autoframe.AutoFrameDissociation method) get_best_unique_sites_for_product2() (cattsunami.core.autoframe.AutoFrameDissociation method) get_binding_sites() (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig method) (data.oc.core.AdsorbateSlabConfig method) get_bulks() (ocpapi.Client method) (ocpapi.client.Client method) (ocpapi.client.client.Client method) get_class() (core.common.registry.Registry class method) get_commit_hash() (in module core.common.utils) get_data() (in module core.scripts.download_data) (in module core.scripts.make_lmdb_sizes) (in module data.odac.force_field.FF_analysis) get_dataloader() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) get_dataset_class() (core.common.registry.Registry class method) get_default_profiler_handler() (in module core.common.profiler_utils) get_desorption_mapping() (cattsunami.core.Reaction method) (cattsunami.core.reaction.Reaction method) get_device_for_local_rank() (in module core.common.distutils) get_dft_compute() (in module adsorbml.scripts.dense_eval) get_dft_data() (in module adsorbml.2023_neurips_challenge.challenge_eval) (in module adsorbml.scripts.dense_eval) get_dp_group() (in module core.common.gp_utils) get_dp_rank() (in module core.common.gp_utils) get_dp_world_size() (in module core.common.gp_utils) get_edge_distance_vec() (core.preprocessing.atoms_to_graphs.AtomsToGraphs method) (core.preprocessing.AtomsToGraphs method) get_edge_id() (in module core.models.gemnet_oc.utils) (in module core.models.painn.utils) get_energy_and_forces() (core.common.relaxation.optimizers.lbfgs_torch.LBFGS method) (core.common.relaxation.optimizers.lbfgs_torch.TorchCalc method) get_Fig4a() (in module data.odac.force_field.FF_analysis) get_Fig4b() (in module data.odac.force_field.FF_analysis) get_Fig4c() (in module data.odac.force_field.FF_analysis) get_Fig4d() (in module data.odac.force_field.FF_analysis) get_forces() (cattsunami.core.OCPNEB method) (cattsunami.core.ocpneb.OCPNEB method) get_from_grid_mat() (core.models.equiformer_v2.so3.SO3_Grid method) (core.models.escn.so3.SO3_Grid method) (core.models.escn.so3_exportable.SO3_Grid method) get_gp_group() (in module core.common.gp_utils) get_gp_rank() (in module core.common.gp_utils) get_gp_world_size() (in module core.common.gp_utils) get_graphs_and_indices() (core.models.gemnet_oc.gemnet_oc.GemNetOC method) (core.models.gemnet_oc.GemNetOC method) get_hydra_config_from_yaml() (in module core._cli_hydra) get_initializer() (in module core.models.gemnet_oc.initializers) get_inner_idx() (in module core.models.gemnet_oc.utils) get_instance() (core.common.logger.WandBSingletonLogger class method) get_interstitial_distances() (in module data.oc.core.adsorbate_slab_config) get_ion_concentration() (data.oc.core.Ion method) (data.oc.core.ion.Ion method) get_l_to_all_m_expand_index() (in module core.models.equiformer_v2.layer_norm) get_lmdb_sizes_parser() (in module core.scripts.make_lmdb_sizes) get_logger_class() (core.common.registry.Registry class method) get_loss_class() (core.common.registry.Registry class method) get_lr() (core.models.equiformer_v2.trainers.lr_scheduler.LRScheduler method) (core.modules.scheduler.LRScheduler method) get_max_neighbors_mask() (in module core.common.utils) get_metadata() (core.datasets.ase_datasets.AseAtomsDataset method) (core.datasets.base_dataset.BaseDataset method) (core.datasets.base_dataset.Subset method) get_metadata_dict() (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig method) (data.oc.core.AdsorbateSlabConfig method) (data.oc.core.multi_adsorbate_slab_config.MultipleAdsorbateSlabConfig method) (data.oc.core.MultipleAdsorbateSlabConfig method) (data.oc.core.Slab method) (data.oc.core.slab.Slab method) get_mixed_triplets() (in module core.models.gemnet_oc.interaction_indices) get_mlp() (core.models.gemnet.layers.atom_update_block.AtomUpdateBlock method) (core.models.gemnet_gp.layers.atom_update_block.AtomUpdateBlock method) (core.models.gemnet_oc.layers.atom_update_block.AtomUpdateBlock method) get_model_class() (core.common.registry.Registry class method) get_models() (ocpapi.Client method) (ocpapi.client.Client method) (ocpapi.client.client.Client method) get_most_proximate_symmetric_group() (cattsunami.core.autoframe.AutoFrame method) get_neb_frames() (cattsunami.core.autoframe.AutoFrameDesorption method) (cattsunami.core.autoframe.AutoFrameDissociation method) (cattsunami.core.autoframe.AutoFrameTransfer method) get_neighbor_order() (in module core.models.gemnet_oc.utils) get_normalization_layer() (in module core.models.equiformer_v2.layer_norm) get_parser() (core.common.flags.Flags method) (in module core.scripts.gif_maker_parallelized) (in module core.scripts.preprocess_ef) (in module core.scripts.uncompress) get_pbc_distances() (in module core.common.utils) get_precon_forces() (cattsunami.core.OCPNEB method) (cattsunami.core.ocpneb.OCPNEB method) get_product2_idx() (in module cattsunami.core.autoframe) get_profile_schedule() (in module core.common.profiler_utils) get_projected_angle() (in module core.models.gemnet_oc.utils) get_pruned_edge_idx() (in module core.common.utils) get_quadruplets() (in module core.models.gemnet_oc.interaction_indices) get_random_sites_on_triangle() (in module data.oc.core.adsorbate_slab_config) get_rank() (in module core.common.distutils) get_relaxed_energy() (core.datasets.ase_datasets.AseAtomsDataset method) (core.datasets.ase_datasets.AseDBDataset method) (core.datasets.ase_datasets.AseReadDataset method) (core.datasets.ase_datasets.AseReadMultiStructureDataset method) (core.datasets.AseDBDataset method) (core.datasets.AseReadDataset method) (core.datasets.AseReadMultiStructureDataset method) get_results_ml() (in module cattsunami.run_validation.run_validation) get_results_sp() (in module cattsunami.run_validation.run_validation) get_results_ui_url() (in module ocpapi) (in module ocpapi.client) (in module ocpapi.client.ui) get_rotate_inv_rescale() (core.models.equiformer_v2.so3.CoefficientMappingModule method) get_sampler() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) get_shortest_path() (in module cattsunami.core.autoframe) get_single_point() (in module cattsunami.run_validation.run_validation) get_sites_within_r() (cattsunami.core.autoframe.AutoFrameDissociation method) get_slabs() (data.oc.core.Bulk method) (data.oc.core.bulk.Bulk method) (ocpapi.Client method) (ocpapi.client.Client method) (ocpapi.client.client.Client method) get_sph_harm_basis() (in module core.models.gemnet_oc.layers.basis_utils) get_system_pairs_final() (cattsunami.core.autoframe.AutoFrameTransfer method) get_system_pairs_initial() (cattsunami.core.autoframe.AutoFrameTransfer method) get_task_class() (core.common.registry.Registry class method) get_timestamp_uid() (in module core.common.utils) get_to_grid_mat() (core.models.equiformer_v2.so3.SO3_Grid method) (core.models.escn.so3.SO3_Grid method) (core.models.escn.so3_exportable.SO3_Grid method) get_trainer_class() (core.common.registry.Registry class method) get_triplets() (core.models.gemnet.gemnet.GemNetT method) (core.models.gemnet.GemNetT method) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT method) (core.models.gemnet_gp.GraphParallelGemNetT method) (in module core.models.gemnet_oc.interaction_indices) get_weight_table() (in module core.common.utils) get_world_size() (in module core.common.distutils) gp_group_size (core.common.test_utils.PGConfig attribute) grad_forces (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) GraphData (class in core.models.base) GraphDropPath (class in core.models.equiformer_v2.drop) GraphModelMixin (class in core.models.base) GraphParallelGemNetT (class in core.models.gemnet_gp) (class in core.models.gemnet_gp.gemnet) grid_init() (in module core.models.gemnet_oc.initializers) grid_resolution (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) growth_factor (core.models.gemnet_oc.layers.force_scaler.ForceScaler attribute) growth_interval (core.models.gemnet_oc.layers.force_scaler.ForceScaler attribute) guess_property_metadata() (in module core.datasets.target_metadata_guesser) guess_target_metadata() (in module core.datasets.target_metadata_guesser) H H0 (core.common.relaxation.optimizers.lbfgs_torch.LBFGS attribute) has_surface_changed() (data.oc.utils.DetectTrajAnomaly method) (data.oc.utils.flag_anomaly.DetectTrajAnomaly method) has_surface_tagged() (data.oc.core.Slab method) (data.oc.core.slab.Slab method) he_orthogonal_init() (in module core.models.gemnet.initializers) (in module core.models.gemnet_gp.initializers) (in module core.models.gemnet_oc.initializers) HeadInterface (class in core.models.base) hidden_channels (core.models.equiformer_v2.transformer_block.FeedForwardNetwork attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn.MessageBlock attribute) (core.models.escn.escn.SO2Block attribute) (core.models.escn.escn.SO2Conv attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.escn.escn_exportable.MessageBlock attribute) (core.models.escn.escn_exportable.SO2Block attribute) (core.models.escn.escn_exportable.SO2Conv attribute) (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) (core.models.painn.painn.PaiNNMessage attribute) (core.models.painn.painn.PaiNNOutput attribute) (core.models.painn.painn.PaiNNUpdate attribute) (core.models.scn.scn.MessageBlock attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) hidden_channels_list (core.models.scn.scn.EdgeBlock attribute) host (ocpapi.Client property) (ocpapi.client.Client property) (ocpapi.client.client.Client property) HydraModel (class in core.models.base) I id (ocpapi.client.Model attribute) (ocpapi.client.models.Model attribute) (ocpapi.Model attribute) ids (core.datasets.ase_datasets.AseAtomsDataset attribute) (core.datasets.lmdb_database.LMDBDatabase attribute) (core.datasets.LMDBDatabase attribute) implemented_properties (core.common.relaxation.ase_utils.OCPCalculator attribute) in_channels (core.models.equiformer_v2.activation.ScaledSwiGLU attribute) (core.models.equiformer_v2.activation.SwiGLU attribute) (core.models.escn.escn.EdgeBlock attribute) (core.models.escn.escn_exportable.EdgeBlock attribute) (core.models.scn.scn.DistanceBlock attribute) in_features (core.models.equiformer_v2.so3.SO3_Linear attribute) (core.models.equiformer_v2.so3.SO3_LinearV2 attribute) index_drop_ddec_defective (in module data.odac.promising_mof.promising_mof_energies.energy) index_drop_ddec_pristine (in module data.odac.promising_mof.promising_mof_energies.energy) index_fn (core.modules.scaling.scale_factor.ScaleFactor attribute) (core.modules.scaling.ScaleFactor attribute) IndexFn (in module core.modules.scaling.scale_factor) indices (core.datasets.base_dataset.BaseDataset property) (core.datasets.base_dataset.Subset attribute) infile (in module data.odac.force_field.FF_analysis) info_str (core.models.equiformer_v2.module_list.ModuleListInfo attribute) init_atoms (data.oc.utils.DetectTrajAnomaly attribute) (data.oc.utils.flag_anomaly.DetectTrajAnomaly attribute) init_basis_functions() (core.models.gemnet_oc.gemnet_oc.GemNetOC method) (core.models.gemnet_oc.GemNetOC method) init_edge_rot_mat() (in module core.models.equiformer_v2.edge_rot_mat) init_env_rank_and_launch_test() (in module core.common.test_utils) init_local_distributed_process_group() (in module core.common.test_utils) init_pg_and_rank_and_launch_test() (in module core.common.test_utils) init_shared_basis_layers() (core.models.gemnet_oc.gemnet_oc.GemNetOC method) (core.models.gemnet_oc.GemNetOC method) init_wandb() (core.common.logger.WandBSingletonLogger class method) initialize_() (core.modules.scaling.scale_factor.ScaleFactor method) (core.modules.scaling.ScaleFactor method) initialized (core.models.escn.so3.SO3_Grid attribute) initialized() (core.common.logger.WandBSingletonLogger class method) (in module core.common.distutils) (in module core.common.gp_utils) InitWignerDMatrix() (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper method) InitYRotMapping() (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper method) inner_product_clamped() (in module core.models.gemnet_oc.utils) inner_product_normalized() (in module core.models.gemnet.utils) (in module core.models.gemnet_gp.utils) inplace (core.models.equiformer_v2.activation.ScaledSiLU attribute) input_folder (in module data.oc.experimental.get_energies) int_blocks (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.GemNetOC attribute) interaction() (core.common.test_utils.ForkedPdb method) interaction_blocks (core.models.dimenet_plus_plus.DimeNetPlusPlus attribute) InteractionBlock (class in core.models.gemnet_oc.layers.interaction_block) InteractionBlockTripletsOnly (class in core.models.gemnet.layers.interaction_block) (class in core.models.gemnet_gp.layers.interaction_block) InteractionPPBlock (class in core.models.dimenet_plus_plus) InterfaceConfig (class in data.oc.core) (class in data.oc.core.interface_config) intermediate_energies (cattsunami.core.OCPNEB attribute) (cattsunami.core.ocpneb.OCPNEB attribute) intermediate_forces (cattsunami.core.OCPNEB attribute) (cattsunami.core.ocpneb.OCPNEB attribute) internal_weights (core.models.equiformer_v2.so2_ops.SO2_Convolution attribute) (core.models.equiformer_v2.so2_ops.SO2_Linear attribute) interpolate() (in module cattsunami.core.autoframe) interpolate_and_correct_frames() (in module cattsunami.core.autoframe) interstitial_gap (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig attribute) (data.oc.core.AdsorbateSlabConfig attribute) (data.oc.core.multi_adsorbate_slab_config.MultipleAdsorbateSlabConfig attribute) (data.oc.core.MultipleAdsorbateSlabConfig attribute) inv_cutoff (core.models.gemnet.layers.radial_basis.RadialBasis attribute) (core.models.gemnet_gp.layers.radial_basis.RadialBasis attribute) (core.models.gemnet_oc.layers.radial_basis.RadialBasis attribute) inv_sqrt_2 (core.models.gemnet.layers.base_layers.ResidualLayer attribute) (core.models.gemnet.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_gp.layers.base_layers.ResidualLayer attribute) (core.models.gemnet_gp.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet_gp.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_oc.layers.base_layers.ResidualLayer attribute) (core.models.gemnet_oc.layers.interaction_block.InteractionBlock attribute) (core.models.gemnet_oc.layers.interaction_block.PairInteraction attribute) (core.models.gemnet_oc.layers.interaction_block.QuadrupletInteraction attribute) (core.models.gemnet_oc.layers.interaction_block.TripletInteraction attribute) (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) (core.models.painn.painn.PaiNNUpdate attribute) inv_sqrt_3 (core.models.painn.painn.PaiNNMessage attribute) inv_sqrt_h (core.models.painn.painn.PaiNNMessage attribute) (core.models.painn.painn.PaiNNUpdate attribute) inv_sqrt_num_aint (core.models.gemnet_oc.layers.interaction_block.InteractionBlock attribute) inv_sqrt_num_eint (core.models.gemnet_oc.layers.interaction_block.InteractionBlock attribute) Ion (class in data.oc.core) (class in data.oc.core.ion) ion_db_path (data.oc.core.Ion attribute) (data.oc.core.ion.Ion attribute) ion_id_from_db (data.oc.core.Ion attribute) (data.oc.core.ion.Ion attribute) ION_PKL_PATH (in module data.oc.databases.pkls) ions (data.oc.core.interface_config.InterfaceConfig attribute) (data.oc.core.InterfaceConfig attribute) irrep2_MLP (core.models.equiformer_v2.heads.rank2.Rank2DecompositionEdgeBlock attribute) irreps (core.models.equiformer_v2.drop.EquivariantDropout attribute) (core.models.equiformer_v2.drop.EquivariantScalarsDropout attribute) irreps_sum() (in module core.common.utils) is_adsorbate_adsorbed() (in module cattsunami.core.autoframe) is_adsorbate_desorbed() (data.oc.utils.DetectTrajAnomaly method) (data.oc.utils.flag_anomaly.DetectTrajAnomaly method) is_adsorbate_dissociated() (data.oc.utils.DetectTrajAnomaly method) (data.oc.utils.flag_anomaly.DetectTrajAnomaly method) is_adsorbate_intercalated() (data.oc.utils.DetectTrajAnomaly method) (data.oc.utils.flag_anomaly.DetectTrajAnomaly method) is_debug (core.trainers.base_trainer.BaseTrainer attribute) (core.trainers.BaseTrainer attribute) is_edge_list_respected() (in module cattsunami.core.autoframe) is_failed_sp() (in module cattsunami.run_validation.run_validation) is_master() (in module core.common.distutils) is_structure_invertible() (in module data.oc.core.slab) (in module data.oc.scripts.precompute_sample_structures) is_successful() (in module adsorbml.2023_neurips_challenge.challenge_eval) (in module adsorbml.scripts.dense_eval) J Jn() (in module core.models.gemnet.layers.basis_utils) (in module core.models.gemnet_gp.layers.basis_utils) (in module core.models.gemnet_oc.layers.basis_utils) Jn_zeros() (in module core.models.gemnet.layers.basis_utils) (in module core.models.gemnet_gp.layers.basis_utils) (in module core.models.gemnet_oc.layers.basis_utils) K keep_all_slabs (class in ocpapi) (class in ocpapi.workflows) (class in ocpapi.workflows.filter) keep_slabs_with_miller_indices (class in ocpapi) (class in ocpapi.workflows) (class in ocpapi.workflows.filter) key_mapping (core.datasets.ase_datasets.AseAtomsDataset attribute) (core.datasets.lmdb_dataset.LmdbDataset attribute) (core.datasets.LmdbDataset attribute) (core.datasets.oc22_lmdb_dataset.OC22LmdbDataset attribute) KHOT_EMBEDDINGS (in module core.datasets.embeddings) (in module core.datasets.embeddings.khot_embeddings) L L2NormLoss (class in core.modules.loss) l_harmonic (core.models.escn.so3.CoefficientMapping attribute) label_metric_dict() (in module core.common.hpo_utils) lat_resolution (core.models.equiformer_v2.so3.SO3_Grid attribute) (core.models.escn.so3.SO3_Grid attribute) (core.models.escn.so3_exportable.SO3_Grid attribute) layer_blocks (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn_exportable.eSCN attribute) layer_idx (core.models.escn.escn.LayerBlock attribute) (core.models.escn.escn.MessageBlock attribute) (core.models.escn.escn_exportable.LayerBlock attribute) (core.models.escn.escn_exportable.MessageBlock attribute) LayerBlock (class in core.models.escn.escn) (class in core.models.escn.escn_exportable) layers (core.models.gemnet.layers.atom_update_block.AtomUpdateBlock attribute) (core.models.gemnet_gp.layers.atom_update_block.AtomUpdateBlock attribute) (core.models.gemnet_oc.layers.atom_update_block.AtomUpdateBlock attribute) (core.models.utils.basis.SIREN attribute) layers_after_skip (core.models.dimenet_plus_plus.InteractionPPBlock attribute) (core.models.gemnet.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet_gp.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet_oc.layers.interaction_block.InteractionBlock attribute) layers_before_skip (core.models.dimenet_plus_plus.InteractionPPBlock attribute) (core.models.gemnet.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet_gp.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet_oc.layers.interaction_block.InteractionBlock attribute) LBFGS (class in core.common.relaxation.optimizers.lbfgs_torch) length (data.oc.utils.geometry.BoxGeometry attribute) Lifetime (class in ocpapi) (class in ocpapi.workflows) (class in ocpapi.workflows.adsorbates) lin (core.models.dimenet_plus_plus.InteractionPPBlock attribute) (core.models.dimenet_plus_plus.OutputPPBlock attribute) lin_down (core.models.dimenet_plus_plus.InteractionPPBlock attribute) lin_ji (core.models.dimenet_plus_plus.InteractionPPBlock attribute) lin_kj (core.models.dimenet_plus_plus.InteractionPPBlock attribute) lin_rbf (core.models.dimenet_plus_plus.OutputPPBlock attribute) lin_rbf1 (core.models.dimenet_plus_plus.InteractionPPBlock attribute) lin_rbf2 (core.models.dimenet_plus_plus.InteractionPPBlock attribute) lin_ref (core.datasets.base_dataset.BaseDataset attribute) lin_sbf1 (core.models.dimenet_plus_plus.InteractionPPBlock attribute) lin_sbf2 (core.models.dimenet_plus_plus.InteractionPPBlock attribute) lin_up (core.models.dimenet_plus_plus.InteractionPPBlock attribute) (core.models.dimenet_plus_plus.OutputPPBlock attribute) linear (core.models.gemnet.layers.base_layers.Dense attribute) (core.models.gemnet_gp.layers.base_layers.Dense attribute) (core.models.gemnet_oc.layers.base_layers.Dense attribute) linear_list (core.models.equiformer_v2.so3.SO3_Linear attribute) LinearReferences (class in core.modules.normalization.element_references) LinearSigmoidSmearing (class in core.models.scn.smearing) lins (core.models.dimenet_plus_plus.OutputPPBlock attribute) ll_corner (data.oc.utils.geometry.PlaneBoundTriclinicGeometry attribute) lmax (core.models.equiformer_v2.activation.GateActivation attribute) (core.models.equiformer_v2.activation.S2Activation attribute) (core.models.equiformer_v2.activation.SeparableS2Activation attribute) (core.models.equiformer_v2.layer_norm.EquivariantDegreeLayerScale attribute) (core.models.equiformer_v2.layer_norm.EquivariantLayerNormArray attribute) (core.models.equiformer_v2.layer_norm.EquivariantLayerNormArraySphericalHarmonics attribute) (core.models.equiformer_v2.layer_norm.EquivariantRMSNormArraySphericalHarmonics attribute) (core.models.equiformer_v2.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 attribute) (core.models.equiformer_v2.so3.SO3_Grid attribute) (core.models.equiformer_v2.so3.SO3_Linear attribute) (core.models.equiformer_v2.so3.SO3_LinearV2 attribute) (core.models.equiformer_v2.so3.SO3_Rotation attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.escn.escn_exportable.LayerBlock attribute) (core.models.escn.escn_exportable.MessageBlock attribute) (core.models.escn.escn_exportable.SO2Block attribute) (core.models.escn.escn_exportable.SO2Conv attribute) (core.models.escn.so3.SO3_Grid attribute) (core.models.escn.so3_exportable.SO3_Grid attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper attribute) (core.models.scn.SphericalChannelNetwork attribute) lmax_list (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.input_block.EdgeDegreeEmbedding attribute) (core.models.equiformer_v2.so2_ops.SO2_Convolution attribute) (core.models.equiformer_v2.so2_ops.SO2_Linear attribute) (core.models.equiformer_v2.so2_ops.SO2_m_Convolution attribute) (core.models.equiformer_v2.so3.CoefficientMappingModule attribute) (core.models.equiformer_v2.transformer_block.FeedForwardNetwork attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn.LayerBlock attribute) (core.models.escn.escn.MessageBlock attribute) (core.models.escn.escn.SO2Block attribute) (core.models.escn.escn.SO2Conv attribute) (core.models.escn.so3.CoefficientMapping attribute) (core.models.escn.so3_exportable.CoefficientMapping attribute) LMDBDatabase (class in core.datasets) (class in core.datasets.lmdb_database) LmdbDataset (class in core.datasets) (class in core.datasets.lmdb_dataset) load() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) load_checkpoint() (cattsunami.core.OCPNEB method) (cattsunami.core.ocpneb.OCPNEB method) (core.common.relaxation.ase_utils.OCPCalculator method) (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) load_config() (in module core.common.utils) load_datasets() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) load_energy_lin_ref (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) load_extras() (core.models.equiformer_v2.trainers.energy_trainer.EquiformerV2EnergyTrainer method) (core.models.equiformer_v2.trainers.forces_trainer.EquiformerV2ForcesTrainer method) (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) load_logger() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) load_loss() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) load_model() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) load_model_and_weights_from_checkpoint() (in module core.common.utils) load_normalizers_from_config() (in module core.modules.normalization.normalizer) load_optimizer() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) load_references_and_normalizers() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) load_references_from_config() (in module core.modules.normalization.element_references) load_scales_compat() (in module core.modules.scaling.compat) load_seed_from_config() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) load_state() (core.components.runner.MockRunner method) (core.components.runner.Runner method) load_state_dict() (core.modules.exponential_moving_average.ExponentialMovingAverage method) (core.modules.normalization.normalizer.Normalizer method) (in module core.common.utils) load_task() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) log (in module ocpapi.workflows.log) log() (core.common.logger.Logger method) (core.common.logger.TensorboardLogger method) (core.common.logger.WandBLogger method) (core.common.logger.WandBSingletonLogger method) log_artifact() (core.common.logger.Logger method) (core.common.logger.TensorboardLogger method) (core.common.logger.WandBLogger method) (core.common.logger.WandBSingletonLogger method) log_grid_init() (in module core.models.gemnet_oc.initializers) log_plots() (core.common.logger.Logger method) (core.common.logger.TensorboardLogger method) (core.common.logger.WandBLogger method) log_stats() (in module core.common.logger) log_summary() (core.common.logger.Logger method) (core.common.logger.TensorboardLogger method) (core.common.logger.WandBLogger method) (core.common.logger.WandBSingletonLogger method) log_table() (core.common.logger.WandBLogger method) (core.common.logger.WandBSingletonLogger method) Logger (class in core.common.logger) logger (data.oc.structure_generator.StructureGenerator attribute) (in module core._cli_hydra) (ocpapi.RateLimitLogging attribute) (ocpapi.workflows.RateLimitLogging attribute) (ocpapi.workflows.retry.RateLimitLogging attribute) loss (core.modules.loss.MAELoss attribute) (core.modules.loss.MSELoss attribute) (core.modules.loss.PerAtomMAELoss attribute) loss_fn (core.modules.loss.DDPLoss attribute) lowest_energy_data_co2 (in module data.odac.promising_mof.promising_mof_energies.energy) lowest_energy_data_co2_defective (in module data.odac.promising_mof.promising_mof_energies.energy) lowest_energy_data_co_ads (in module data.odac.promising_mof.promising_mof_energies.energy) lowest_energy_data_co_ads_2 (in module data.odac.promising_mof.promising_mof_energies.energy) lowest_energy_data_co_ads_2_defective (in module data.odac.promising_mof.promising_mof_energies.energy) lowest_energy_data_co_ads_defective (in module data.odac.promising_mof.promising_mof_energies.energy) lowest_energy_data_h2o (in module data.odac.promising_mof.promising_mof_energies.energy) lowest_energy_data_h2o_defective (in module data.odac.promising_mof.promising_mof_energies.energy) lr_decay_epochs (core.models.equiformer_v2.trainers.lr_scheduler.MultistepLRLambda attribute) lr_gamma (core.models.equiformer_v2.trainers.lr_scheduler.MultistepLRLambda attribute) lr_min_factor (core.models.equiformer_v2.trainers.lr_scheduler.CosineLRLambda attribute) lr_warmup_factor (core.models.equiformer_v2.trainers.lr_scheduler.CosineLRLambda attribute) (core.models.equiformer_v2.trainers.lr_scheduler.MultistepLRLambda attribute) LRScheduler (class in core.models.equiformer_v2.trainers.lr_scheduler) (class in core.modules.scheduler) M m (core.models.equiformer_v2.so2_ops.SO2_m_Convolution attribute) (core.models.escn.escn.SO2Conv attribute) (core.models.escn.escn_exportable.SO2Conv attribute) (core.models.utils.basis.SphericalSmearing attribute) m_0_num_coefficients (core.models.equiformer_v2.input_block.EdgeDegreeEmbedding attribute) m_all_num_coefficents (core.models.equiformer_v2.input_block.EdgeDegreeEmbedding attribute) m_complex (core.models.escn.so3.CoefficientMapping attribute) m_harmonic (core.models.escn.so3.CoefficientMapping attribute) m_output_channels (core.models.equiformer_v2.so2_ops.SO2_Convolution attribute) (core.models.equiformer_v2.so2_ops.SO2_Linear attribute) (core.models.equiformer_v2.so2_ops.SO2_m_Convolution attribute) m_size (core.models.escn.so3.CoefficientMapping attribute) (core.models.escn.so3_exportable.CoefficientMapping attribute) mae() (in module core.modules.evaluator) MAELoss (class in core.modules.loss) magnitude_error() (in module core.modules.evaluator) main() (in module adsorbml.2023_neurips_challenge.challenge_eval) (in module core._cli) (in module core._cli_hydra) (in module core.scripts.hpo.run_tune) (in module core.scripts.hpo.run_tune_pbt) (in module core.scripts.make_challenge_submission_file) (in module core.scripts.make_submission_file) (in module core.scripts.preprocess_ef) (in module core.scripts.preprocess_relaxed) (in module core.scripts.uncompress) (in module data.oc.experimental.merge_traj) (in module data.oc.experimental.perturb_systems) (in module data.oc.experimental.rattle_test) (in module data.om.biomolecules.geom.sample_geom_drugs) (in module data.om.biomolecules.geom.write_geom_drugs_structures) make_lmdb_sizes() (in module core.scripts.make_lmdb_sizes) map_cli_args_to_dist_config() (in module core._cli_hydra) mapping (core.common.registry.Registry attribute) (core.models.equiformer_v2.so3.SO3_Grid attribute) (core.models.equiformer_v2.so3.SO3_Rotation attribute) (core.models.escn.so3_exportable.SO3_Grid attribute) mappingReduced (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.input_block.EdgeDegreeEmbedding attribute) (core.models.equiformer_v2.so2_ops.SO2_Convolution attribute) (core.models.equiformer_v2.so2_ops.SO2_Linear attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) (core.models.escn.escn_exportable.SO2Block attribute) MARK_EPHEMERAL (ocpapi.Lifetime attribute) (ocpapi.workflows.adsorbates.Lifetime attribute) (ocpapi.workflows.Lifetime attribute) mark_preempting() (core.common.logger.Logger method) (core.common.logger.TensorboardLogger method) (core.common.logger.WandBLogger method) (core.common.logger.WandBSingletonLogger method) mask_indices_cache (core.models.equiformer_v2.so3.CoefficientMappingModule attribute) mask_neighbors() (in module core.models.gemnet.utils) (in module core.models.gemnet_gp.utils) (in module core.models.gemnet_oc.utils) masked_select_sparsetensor_flat() (in module core.models.gemnet_oc.utils) match_state_dict() (in module core.common.utils) max_epochs (core.models.equiformer_v2.trainers.lr_scheduler.CosineLRLambda attribute) max_force_iters (core.models.gemnet_oc.layers.force_scaler.ForceScaler attribute) max_level (core.common.utils.SeverityLevelBetween attribute) max_lmax (core.models.equiformer_v2.transformer_block.FeedForwardNetwork attribute) MAX_MILLER (in module data.oc.scripts.precompute_sample_structures) max_n (core.models.utils.basis.SphericalSmearing attribute) max_neigh (core.preprocessing.atoms_to_graphs.AtomsToGraphs attribute), [1] (core.preprocessing.AtomsToGraphs attribute), [1] max_neighbors (core.models.dimenet_plus_plus.DimeNetPlusPlusWrap attribute) (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) (core.models.schnet.SchNetWrap attribute) max_num_elements (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.input_block.EdgeDegreeEmbedding attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.EdgeBlock attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn_exportable.EdgeBlock attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.scn.scn.DistanceBlock attribute) (core.models.scn.scn.EdgeBlock attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) max_radius (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) maxstep (core.common.relaxation.optimizers.lbfgs_torch.LBFGS attribute) MD_FLAGS (in module data.oc.utils.vasp_flags) mean (core.models.equiformer_v2.gaussian_rbf.GaussianRadialBasisLayer attribute) mean() (core.modules.loss.DDPLoss method) mean_init_max (core.models.equiformer_v2.gaussian_rbf.GaussianRadialBasisLayer attribute) mean_init_min (core.models.equiformer_v2.gaussian_rbf.GaussianRadialBasisLayer attribute) memory (core.common.relaxation.optimizers.lbfgs_torch.LBFGS attribute) merge_dicts() (in module core.common.utils) message() (core.models.painn.painn.PaiNNMessage method) message_block (core.models.escn.escn.LayerBlock attribute) (core.models.escn.escn_exportable.LayerBlock attribute) message_blocks (core.models.scn.scn.EdgeBlock attribute) message_layers (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) MessageBlock (class in core.models.escn.escn) (class in core.models.escn.escn_exportable) (class in core.models.scn.scn) metadata (core.datasets.base_dataset.Subset attribute) (core.datasets.lmdb_database.LMDBDatabase property) (core.datasets.LMDBDatabase property) (ocpapi.client.models.Slab attribute) (ocpapi.client.Slab attribute) (ocpapi.Slab attribute) metadata_hasattr() (core.datasets.base_dataset.BaseDataset method) metrics_dict() (in module core.modules.evaluator) millers (data.oc.core.Slab attribute) (data.oc.core.slab.Slab attribute) (ocpapi.client.models.SlabMetadata attribute) (ocpapi.client.SlabMetadata attribute) (ocpapi.SlabMetadata attribute) min_diff() (in module adsorbml.scripts.process_mlrs) (in module core.modules.evaluator) min_level (core.common.utils.SeverityLevelBetween attribute) missing_DDEC (in module data.odac.promising_mof.promising_mof_energies.energy) missing_DDEC_defective (in module data.odac.promising_mof.promising_mof_energies.energy) missing_DDEC_pristine (in module data.odac.promising_mof.promising_mof_energies.energy) ml_relax() (in module core.common.relaxation.ml_relaxation) mlp_cbf (core.models.gemnet.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_gp.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_oc.layers.interaction_block.QuadrupletInteraction attribute) (core.models.gemnet_oc.layers.interaction_block.TripletInteraction attribute) mlp_cbf3 (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) mlp_rbf (core.models.gemnet.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_gp.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_oc.layers.interaction_block.QuadrupletInteraction attribute) (core.models.gemnet_oc.layers.interaction_block.TripletInteraction attribute) mlp_rbf3 (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) mlp_rbf_h (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) mlp_rbf_out (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) mlp_sbf (core.models.gemnet_oc.layers.interaction_block.QuadrupletInteraction attribute) mmax (core.models.equiformer_v2.activation.GateActivation attribute) (core.models.equiformer_v2.activation.S2Activation attribute) (core.models.equiformer_v2.activation.SeparableS2Activation attribute) (core.models.equiformer_v2.so3.SO3_Grid attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.escn.escn_exportable.LayerBlock attribute) (core.models.escn.escn_exportable.MessageBlock attribute) (core.models.escn.escn_exportable.SO2Block attribute) (core.models.escn.escn_exportable.SO2Conv attribute) (core.models.escn.so3.SO3_Grid attribute) (core.models.escn.so3_exportable.SO3_Grid attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper attribute) (core.models.scn.SphericalChannelNetwork attribute) mmax_list (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.input_block.EdgeDegreeEmbedding attribute) (core.models.equiformer_v2.so2_ops.SO2_Convolution attribute) (core.models.equiformer_v2.so2_ops.SO2_Linear attribute) (core.models.equiformer_v2.so2_ops.SO2_m_Convolution attribute) (core.models.equiformer_v2.so3.CoefficientMappingModule attribute) (core.models.equiformer_v2.transformer_block.FeedForwardNetwork attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn.LayerBlock attribute) (core.models.escn.escn.MessageBlock attribute) (core.models.escn.escn.SO2Block attribute) (core.models.escn.escn.SO2Conv attribute) (core.models.escn.so3.CoefficientMapping attribute) (core.models.escn.so3_exportable.CoefficientMapping attribute) MockRunner (class in core.components.runner) mode (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig attribute) (data.oc.core.AdsorbateSlabConfig attribute) (data.oc.core.multi_adsorbate_slab_config.MultipleAdsorbateSlabConfig attribute) (data.oc.core.MultipleAdsorbateSlabConfig attribute) Model (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.models) model (core.common.relaxation.optimizers.lbfgs_torch.LBFGS attribute) (core.common.relaxation.optimizers.lbfgs_torch.TorchCalc attribute) (ocpapi.AdsorbateBindingSites attribute) (ocpapi.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.client.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.client.models.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.workflows.AdsorbateBindingSites attribute) (ocpapi.workflows.adsorbates.AdsorbateBindingSites attribute) model_name_to_local_file() (in module core.models) (in module core.models.model_registry) MODEL_REGISTRY (in module core.models.model_registry) Models (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.models) models (ocpapi.client.Models attribute) (ocpapi.client.models.Models attribute) (ocpapi.Models attribute) module adsorbml.2023_neurips_challenge.challenge_eval adsorbml.scripts.dense_eval adsorbml.scripts.process_mlrs adsorbml.scripts.utils adsorbml.scripts.write_top_k_vasp cattsunami cattsunami.core cattsunami.core.autoframe cattsunami.core.ocpneb cattsunami.core.reaction cattsunami.databases cattsunami.run_validation.run_validation core core._cli core._cli_hydra core.common core.common.data_parallel core.common.distutils core.common.flags core.common.gp_utils core.common.hpo_utils core.common.logger core.common.profiler_utils core.common.registry core.common.relaxation core.common.relaxation.ase_utils core.common.relaxation.ml_relaxation core.common.relaxation.optimizers core.common.relaxation.optimizers.lbfgs_torch core.common.slurm core.common.test_utils core.common.transforms core.common.tutorial_utils core.common.typing core.common.utils core.components.runner core.datasets core.datasets._utils core.datasets.ase_datasets core.datasets.base_dataset core.datasets.embeddings core.datasets.embeddings.atomic_radii core.datasets.embeddings.continuous_embeddings core.datasets.embeddings.khot_embeddings core.datasets.embeddings.qmof_khot_embeddings core.datasets.lmdb_database core.datasets.lmdb_dataset core.datasets.oc22_lmdb_dataset core.datasets.target_metadata_guesser core.models core.models.base core.models.dimenet_plus_plus core.models.equiformer_v2 core.models.equiformer_v2.activation core.models.equiformer_v2.drop core.models.equiformer_v2.edge_rot_mat core.models.equiformer_v2.equiformer_v2 core.models.equiformer_v2.equiformer_v2_deprecated core.models.equiformer_v2.eqv2_to_eqv2_hydra core.models.equiformer_v2.gaussian_rbf core.models.equiformer_v2.heads core.models.equiformer_v2.heads.rank2 core.models.equiformer_v2.heads.scalar core.models.equiformer_v2.heads.vector core.models.equiformer_v2.input_block core.models.equiformer_v2.layer_norm core.models.equiformer_v2.module_list core.models.equiformer_v2.radial_function core.models.equiformer_v2.so2_ops core.models.equiformer_v2.so3 core.models.equiformer_v2.trainers core.models.equiformer_v2.trainers.energy_trainer core.models.equiformer_v2.trainers.forces_trainer core.models.equiformer_v2.trainers.lr_scheduler core.models.equiformer_v2.transformer_block core.models.equiformer_v2.weight_initialization core.models.equiformer_v2.wigner core.models.escn core.models.escn.escn core.models.escn.escn_exportable core.models.escn.so3 core.models.escn.so3_exportable core.models.gemnet core.models.gemnet.gemnet core.models.gemnet.initializers core.models.gemnet.layers core.models.gemnet.layers.atom_update_block core.models.gemnet.layers.base_layers core.models.gemnet.layers.basis_utils core.models.gemnet.layers.efficient core.models.gemnet.layers.embedding_block core.models.gemnet.layers.interaction_block core.models.gemnet.layers.radial_basis core.models.gemnet.layers.spherical_basis core.models.gemnet.utils core.models.gemnet_gp core.models.gemnet_gp.gemnet core.models.gemnet_gp.initializers core.models.gemnet_gp.layers core.models.gemnet_gp.layers.atom_update_block core.models.gemnet_gp.layers.base_layers core.models.gemnet_gp.layers.basis_utils core.models.gemnet_gp.layers.efficient core.models.gemnet_gp.layers.embedding_block core.models.gemnet_gp.layers.interaction_block core.models.gemnet_gp.layers.radial_basis core.models.gemnet_gp.layers.spherical_basis core.models.gemnet_gp.utils core.models.gemnet_oc core.models.gemnet_oc.gemnet_oc core.models.gemnet_oc.initializers core.models.gemnet_oc.interaction_indices core.models.gemnet_oc.layers core.models.gemnet_oc.layers.atom_update_block core.models.gemnet_oc.layers.base_layers core.models.gemnet_oc.layers.basis_utils core.models.gemnet_oc.layers.efficient core.models.gemnet_oc.layers.embedding_block core.models.gemnet_oc.layers.force_scaler core.models.gemnet_oc.layers.interaction_block core.models.gemnet_oc.layers.radial_basis core.models.gemnet_oc.layers.spherical_basis core.models.gemnet_oc.utils core.models.model_registry core.models.painn core.models.painn.painn core.models.painn.utils core.models.schnet core.models.scn core.models.scn.sampling core.models.scn.scn core.models.scn.smearing core.models.scn.spherical_harmonics core.models.utils core.models.utils.activations core.models.utils.basis core.modules core.modules.evaluator core.modules.exponential_moving_average core.modules.loss core.modules.normalization core.modules.normalization._load_utils core.modules.normalization.element_references core.modules.normalization.normalizer core.modules.scaling core.modules.scaling.compat core.modules.scaling.fit core.modules.scaling.scale_factor core.modules.scaling.util core.modules.scheduler core.modules.transforms core.preprocessing core.preprocessing.atoms_to_graphs core.scripts core.scripts.convert_hydra_to_release core.scripts.download_data core.scripts.download_large_files core.scripts.eqv2_to_hydra_eqv2 core.scripts.fit_normalizers core.scripts.fit_references core.scripts.gif_maker_parallelized core.scripts.hpo core.scripts.hpo.run_tune core.scripts.hpo.run_tune_pbt core.scripts.make_challenge_submission_file core.scripts.make_lmdb_sizes core.scripts.make_submission_file core.scripts.preprocess_ef core.scripts.preprocess_relaxed core.scripts.uncompress core.tasks core.tasks.task core.trainers core.trainers.base_trainer core.trainers.ocp_trainer data data.oc data.oc.core data.oc.core.adsorbate data.oc.core.adsorbate_slab_config data.oc.core.bulk data.oc.core.interface_config data.oc.core.ion data.oc.core.multi_adsorbate_slab_config data.oc.core.slab data.oc.core.solvent data.oc.databases data.oc.databases.pkls data.oc.databases.update data.oc.experimental.get_energies data.oc.experimental.merge_traj data.oc.experimental.perturb_systems data.oc.experimental.rattle_test data.oc.experimental.utils data.oc.scripts.precompute_sample_structures data.oc.structure_generator data.oc.utils data.oc.utils.flag_anomaly data.oc.utils.geometry data.oc.utils.vasp data.oc.utils.vasp_flags data.odac data.odac.force_field.FF_analysis data.odac.promising_mof.promising_mof_energies.energy data.odac.setup_vasp data.om data.om.biomolecules.geom.sample_geom_drugs data.om.biomolecules.geom.write_geom_drugs_structures data.om.omdata.orca data.om.omdata.orca.calc data.om.omdata.orca.recipes ocpapi ocpapi.client ocpapi.client.client ocpapi.client.models ocpapi.client.ui ocpapi.version ocpapi.workflows ocpapi.workflows.adsorbates ocpapi.workflows.context ocpapi.workflows.filter ocpapi.workflows.log ocpapi.workflows.retry ModuleListInfo (class in core.models.equiformer_v2.module_list) mof (in module data.odac.setup_vasp) mof_name (in module data.odac.promising_mof.promising_mof_energies.energy) molar_mass (data.oc.core.Solvent attribute) (data.oc.core.solvent.Solvent attribute) molecules_per_volume (data.oc.core.Solvent property) (data.oc.core.solvent.Solvent property) mse() (in module core.modules.evaluator) MSELoss (class in core.modules.loss) mul (core.models.equiformer_v2.drop.EquivariantDropout attribute) MultipleAdsorbateSlabConfig (class in data.oc.core) (class in data.oc.core.multi_adsorbate_slab_config) multiply() (in module core.models.equiformer_v2.trainers.lr_scheduler) multistep_lr_lambda() (in module core.models.equiformer_v2.trainers.lr_scheduler) MultistepLRLambda (class in core.models.equiformer_v2.trainers.lr_scheduler) multitask_required_keys (in module core.common.utils) N n (core.models.utils.basis.SphericalSmearing attribute) n_mol_per_volume (data.oc.core.interface_config.InterfaceConfig attribute) (data.oc.core.InterfaceConfig attribute) n_samples (core.modules.scaling.scale_factor._Stats attribute) name (core.models.gemnet.layers.atom_update_block.AtomUpdateBlock attribute) (core.models.gemnet.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_gp.layers.atom_update_block.AtomUpdateBlock attribute) (core.models.gemnet_gp.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet_gp.layers.interaction_block.TripletInteraction attribute) (core.modules.scaling.scale_factor.ScaleFactor attribute) (core.modules.scaling.ScaleFactor attribute) (core.trainers.base_trainer.BaseTrainer attribute) (core.trainers.BaseTrainer attribute) natoms (core.datasets.base_dataset.DatasetMetadata attribute) neighbors (core.models.base.GraphData attribute) NestedDict (in module core.common.registry) net (core.models.equiformer_v2.radial_function.RadialFunction attribute) network (core.models.utils.basis.SIREN attribute) new_trainer_context() (in module core.common.utils) NO_LIMIT (in module ocpapi) (in module ocpapi.workflows) (in module ocpapi.workflows.retry) no_weight_decay() (core.models.base.GraphModelMixin method) (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone method) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 method) (core.models.equiformer_v2.EquiformerV2 method) node_offset (core.models.base.GraphData attribute) NoLimitType (in module ocpapi) (in module ocpapi.workflows) (in module ocpapi.workflows.retry) NONE_SLICE (in module core.modules.evaluator) none_throws() (in module core.common.typing) NonRetryableRequestException, [1], [2] norm (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) norm() (core.modules.normalization.normalizer.Normalizer method) norm_1 (core.models.equiformer_v2.transformer_block.TransBlockV2 attribute) norm_2 (core.models.equiformer_v2.transformer_block.TransBlockV2 attribute) norm_const (core.models.gemnet.layers.radial_basis.SphericalBesselBasis attribute) (core.models.gemnet_gp.layers.radial_basis.SphericalBesselBasis attribute) (core.models.gemnet_oc.layers.radial_basis.SphericalBesselBasis attribute) norm_l0 (core.models.equiformer_v2.layer_norm.EquivariantLayerNormArraySphericalHarmonics attribute) norm_type (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) normalization (core.models.equiformer_v2.layer_norm.EquivariantLayerNormArray attribute) (core.models.equiformer_v2.layer_norm.EquivariantLayerNormArraySphericalHarmonics attribute) (core.models.equiformer_v2.layer_norm.EquivariantRMSNormArraySphericalHarmonics attribute) (core.models.equiformer_v2.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 attribute) Normalizer (class in core.modules.normalization.normalizer) normalizers (core.trainers.base_trainer.BaseTrainer attribute) (core.trainers.BaseTrainer attribute) NOT_AVAILABLE (ocpapi.client.models.Status attribute) (ocpapi.client.Status attribute) (ocpapi.Status attribute) num_atoms (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) num_augmentations_per_site (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig attribute) (data.oc.core.AdsorbateSlabConfig attribute) num_bands (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper attribute) num_basis (core.models.equiformer_v2.gaussian_rbf.GaussianRadialBasisLayer attribute) num_basis_functions (core.models.scn.scn.DistanceBlock attribute) (core.models.scn.scn.EdgeBlock attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) num_blocks (core.models.dimenet_plus_plus.DimeNetPlusPlus attribute) (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.GemNetOC attribute) num_channels (core.models.equiformer_v2.activation.GateActivation attribute) (core.models.equiformer_v2.layer_norm.EquivariantDegreeLayerScale attribute) (core.models.equiformer_v2.layer_norm.EquivariantLayerNormArray attribute) (core.models.equiformer_v2.layer_norm.EquivariantLayerNormArraySphericalHarmonics attribute) (core.models.equiformer_v2.layer_norm.EquivariantRMSNormArraySphericalHarmonics attribute) (core.models.equiformer_v2.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 attribute) (core.models.equiformer_v2.so3.SO3_Embedding attribute) (core.models.escn.escn.EnergyBlock attribute) (core.models.escn.escn.ForceBlock attribute) (core.models.escn.escn_exportable.EnergyBlock attribute) (core.models.escn.escn_exportable.ForceBlock attribute) (core.models.escn.so3.SO3_Embedding attribute) num_coefficients (core.models.equiformer_v2.so3.SO3_Embedding attribute) (core.models.escn.so3.SO3_Embedding attribute) num_distance_basis (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) num_edge_channels (core.models.scn.scn.DistanceBlock attribute) num_freqs (core.models.utils.basis.Basis attribute) (core.models.utils.basis.FourierSmearing attribute) (core.models.utils.basis.GaussianSmearing attribute) (core.models.utils.basis.SINESmearing attribute) num_gaussians (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.scn.scn.EdgeBlock attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) num_heads (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) num_interactions (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) num_irreps (core.models.equiformer_v2.drop.EquivariantDropout attribute) num_layers (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) num_output (core.models.scn.smearing.GaussianSmearing attribute) (core.models.scn.smearing.LinearSigmoidSmearing attribute) (core.models.scn.smearing.SigmoidSmearing attribute) (core.models.scn.smearing.SiLUSmearing attribute) num_params (core.models.base.GraphModelMixin property) (core.models.dimenet_plus_plus.DimeNetPlusPlusWrap property) (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone property) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 property) (core.models.equiformer_v2.EquiformerV2 property) (core.models.escn.eSCN property) (core.models.escn.escn.eSCN property) (core.models.escn.escn_exportable.eSCN property) (core.models.gemnet.gemnet.GemNetT property) (core.models.gemnet.GemNetT property) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT property) (core.models.gemnet_gp.GraphParallelGemNetT property) (core.models.gemnet_oc.gemnet_oc.GemNetOC property) (core.models.gemnet_oc.GemNetOC property) (core.models.painn.PaiNN property) (core.models.painn.painn.PaiNN property) (core.models.schnet.SchNetWrap property) (core.models.scn.scn.SphericalChannelNetwork property) (core.models.scn.SphericalChannelNetwork property) num_radial (core.models.gemnet.layers.efficient.EfficientInteractionDownProjection attribute) (core.models.gemnet_gp.layers.efficient.EfficientInteractionDownProjection attribute) (core.models.gemnet_oc.layers.efficient.BasisEmbedding attribute) num_rbf (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) num_resolutions (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.input_block.EdgeDegreeEmbedding attribute) (core.models.equiformer_v2.so2_ops.SO2_Convolution attribute) (core.models.equiformer_v2.so2_ops.SO2_Linear attribute) (core.models.equiformer_v2.so2_ops.SO2_m_Convolution attribute) (core.models.equiformer_v2.so3.CoefficientMappingModule attribute) (core.models.equiformer_v2.so3.SO3_Embedding attribute) (core.models.equiformer_v2.transformer_block.FeedForwardNetwork attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn.LayerBlock attribute) (core.models.escn.escn.MessageBlock attribute) (core.models.escn.escn.SO2Block attribute) (core.models.escn.escn.SO2Conv attribute) (core.models.escn.so3.CoefficientMapping attribute) (core.models.escn.so3.SO3_Embedding attribute) (core.models.escn.so3_exportable.CoefficientMapping attribute) (core.models.scn.scn.EdgeBlock attribute) num_samples (core.datasets.ase_datasets.AseAtomsDataset attribute) (core.datasets.base_dataset.Subset attribute) num_sites (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig attribute) (data.oc.core.AdsorbateSlabConfig attribute) (data.oc.core.multi_adsorbate_slab_config.MultipleAdsorbateSlabConfig attribute) (data.oc.core.MultipleAdsorbateSlabConfig attribute) num_sphere_samples (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.EnergyBlock attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn.ForceBlock attribute) (core.models.escn.escn_exportable.EnergyBlock attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.escn.escn_exportable.ForceBlock attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) num_spherical (core.models.gemnet.layers.efficient.EfficientInteractionDownProjection attribute) (core.models.gemnet_gp.layers.efficient.EfficientInteractionDownProjection attribute) (core.models.gemnet_oc.layers.efficient.BasisEmbedding attribute) (core.models.gemnet_oc.layers.spherical_basis.SphericalBasisLayer attribute) num_taps (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper attribute) num_targets (core.models.schnet.SchNetWrap attribute) num_updates (core.modules.exponential_moving_average.ExponentialMovingAverage attribute) numbers (ocpapi.AdsorbateSlabRelaxationResult attribute) (ocpapi.Atoms attribute) (ocpapi.client.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.Atoms attribute) (ocpapi.client.models.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.models.Atoms attribute) O OC22LmdbDataset (class in core.datasets.oc22_lmdb_dataset) ocp_trainable() (in module core.scripts.hpo.run_tune) (in module core.scripts.hpo.run_tune_pbt) ocpapi module ocpapi.client module ocpapi.client.client module ocpapi.client.models module ocpapi.client.ui module ocpapi.version module ocpapi.workflows module ocpapi.workflows.adsorbates module ocpapi.workflows.context module ocpapi.workflows.filter module ocpapi.workflows.log module ocpapi.workflows.retry module OCPCalculator (class in core.common.relaxation.ase_utils) OCPCollater (class in core.common.data_parallel) OCPNEB (class in cattsunami.core) (class in cattsunami.core.ocpneb) OCPTrainer (class in core.trainers) (class in core.trainers.ocp_trainer) offset (core.models.utils.basis.GaussianSmearing attribute) offset_distances (core.models.base.GraphData attribute) omitted_config_ids (ocpapi.AdsorbateSlabRelaxationsResults attribute) (ocpapi.client.AdsorbateSlabRelaxationsResults attribute) (ocpapi.client.models.AdsorbateSlabRelaxationsResults attribute) on_error (core.common.data_parallel.BalancedBatchSampler attribute) only_keep_unique_systems() (cattsunami.core.autoframe.AutoFrame method) OPT_PARAMETERS (in module data.om.omdata.orca.calc) optimizer (core.models.equiformer_v2.trainers.lr_scheduler.LRScheduler attribute) (core.modules.scheduler.LRScheduler attribute) ORCA_ASE_SIMPLE_INPUT (in module data.om.omdata.orca.calc) ORCA_BASIS (in module data.om.omdata.orca.calc) ORCA_BLOCKS (in module data.om.omdata.orca.calc) ORCA_FUNCTIONAL (in module data.om.omdata.orca.calc) ORCA_SIMPLE_INPUT (in module data.om.omdata.orca.calc) oriented_bulk (data.oc.core.Slab attribute) (data.oc.core.slab.Slab attribute) os_environ_get_or_throw() (in module core.common.distutils) otf_graph (core.common.data_parallel.OCPCollater attribute) (core.common.relaxation.optimizers.lbfgs_torch.LBFGS attribute) (core.models.base.HydraModel attribute) (core.models.dimenet_plus_plus.DimeNetPlusPlusWrap attribute) (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.GemNetOC attribute) (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) (core.models.schnet.SchNetWrap attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) other_fields (ocpapi.client.models._DataModel attribute) ouput_name (core.models.equiformer_v2.heads.rank2.Rank2SymmetricTensorHead attribute) (core.models.equiformer_v2.heads.Rank2SymmetricTensorHead attribute) out_blocks (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.GemNetOC attribute) out_channels (core.models.equiformer_v2.activation.ScaledSwiGLU attribute) (core.models.equiformer_v2.activation.SwiGLU attribute) (core.models.painn.painn.GatedEquivariantBlock attribute) out_dim (core.models.utils.basis.FourierSmearing attribute) (core.models.utils.basis.SINESmearing attribute) (core.models.utils.basis.SphericalSmearing attribute) out_energy (core.models.gemnet.layers.atom_update_block.OutputBlock attribute) (core.models.gemnet_gp.layers.atom_update_block.OutputBlock attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOCEnergyAndGradForceHead attribute) (core.models.gemnet_oc.GemNetOC attribute) (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) (core.models.painn.painn.PaiNNEnergyHead attribute) out_features (core.models.equiformer_v2.so3.SO3_Linear attribute) (core.models.equiformer_v2.so3.SO3_LinearV2 attribute) out_forces (core.models.gemnet_gp.layers.atom_update_block.OutputBlock attribute) out_mask (core.models.escn.escn_exportable.MessageBlock attribute) out_mlp_E (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOCEnergyAndGradForceHead attribute) (core.models.gemnet_oc.GemNetOC attribute) output_blocks (core.models.dimenet_plus_plus.DimeNetPlusPlus attribute) output_channels (core.models.equiformer_v2.transformer_block.FeedForwardNetwork attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) output_init (core.models.gemnet.layers.atom_update_block.OutputBlock attribute) (core.models.gemnet_gp.layers.atom_update_block.OutputBlock attribute) output_name (core.models.equiformer_v2.heads.EqV2ScalarHead attribute) (core.models.equiformer_v2.heads.EqV2VectorHead attribute) (core.models.equiformer_v2.heads.rank2.Rank2SymmetricTensorHead attribute) (core.models.equiformer_v2.heads.Rank2SymmetricTensorHead attribute) (core.models.equiformer_v2.heads.scalar.EqV2ScalarHead attribute) (core.models.equiformer_v2.heads.vector.EqV2VectorHead attribute) output_network (core.models.painn.painn.PaiNNOutput attribute) OutputBlock (class in core.models.gemnet.layers.atom_update_block) (class in core.models.gemnet_gp.layers.atom_update_block) (class in core.models.gemnet_oc.layers.atom_update_block) OutputPPBlock (class in core.models.dimenet_plus_plus) P p (core.models.gemnet.layers.radial_basis.PolynomialEnvelope attribute) (core.models.gemnet_gp.layers.radial_basis.PolynomialEnvelope attribute) (core.models.gemnet_oc.layers.radial_basis.PolynomialEnvelope attribute) packmol_structure() (data.oc.utils.geometry.BoxGeometry method) (data.oc.utils.geometry.Geometry method) (data.oc.utils.geometry.PlaneBoundTriclinicGeometry method) packmol_tolerance (data.oc.core.interface_config.InterfaceConfig attribute) (data.oc.core.InterfaceConfig attribute) pad_tensor() (in module core.common.gp_utils) PaiNN (class in core.models.painn) (class in core.models.painn.painn) PaiNNBackbone (class in core.models.painn.painn) PaiNNEnergyHead (class in core.models.painn.painn) PaiNNForceHead (class in core.models.painn.painn) PaiNNMessage (class in core.models.painn.painn) PaiNNOutput (class in core.models.painn.painn) PaiNNUpdate (class in core.models.painn.painn) PairInteraction (class in core.models.gemnet_oc.layers.interaction_block) parallelize_generation() (in module core.scripts.gif_maker_parallelized) params (data.oc.utils.geometry.BoxGeometry attribute) parse_args() (in module adsorbml.2023_neurips_challenge.challenge_eval) (in module adsorbml.scripts.process_mlrs) (in module core.scripts.download_large_files) (in module data.oc.structure_generator) (in module data.om.biomolecules.geom.sample_geom_drugs) (in module data.om.biomolecules.geom.write_geom_drugs_structures) parse_neb_info() (in module cattsunami.run_validation.run_validation) parse_value() (in module core.common.utils) parser (core.common.flags.Flags attribute) (in module adsorbml.scripts.dense_eval) (in module adsorbml.scripts.write_top_k_vasp) (in module cattsunami.run_validation.run_validation) (in module core.modules.scaling.fit) (in module core.scripts.convert_hydra_to_release) (in module core.scripts.download_data) (in module core.scripts.eqv2_to_hydra_eqv2) (in module core.scripts.fit_normalizers) (in module core.scripts.fit_references) (in module core.scripts.gif_maker_parallelized) (in module core.scripts.make_challenge_submission_file) (in module core.scripts.make_lmdb_sizes) (in module core.scripts.make_submission_file) (in module core.scripts.preprocess_ef) (in module core.scripts.preprocess_relaxed) (in module core.scripts.uncompress) pass_through_head_outputs (core.models.base.HydraModel attribute) path (core.datasets.lmdb_dataset.LmdbDataset attribute) (core.datasets.LmdbDataset attribute) (core.datasets.oc22_lmdb_dataset.OC22LmdbDataset attribute) paths (core.datasets.base_dataset.BaseDataset attribute) pbc (ocpapi.AdsorbateSlabRelaxationResult attribute) (ocpapi.Atoms attribute) (ocpapi.client.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.Atoms attribute) (ocpapi.client.models.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.models.Atoms attribute) pbc_patch() (in module data.oc.databases.update) pbc_shift (data.oc.core.interface_config.InterfaceConfig attribute) (data.oc.core.InterfaceConfig attribute) per_atom_mae() (in module core.modules.evaluator) per_atom_mse() (in module core.modules.evaluator) PerAtomMAELoss (class in core.modules.loss) PGConfig (class in core.common.test_utils) phys_err() (in module data.odac.force_field.FF_analysis) place_adsorbate_on_site() (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig method) (data.oc.core.AdsorbateSlabConfig method) place_adsorbate_on_sites() (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig method) (data.oc.core.AdsorbateSlabConfig method) place_adsorbates_on_sites() (data.oc.core.multi_adsorbate_slab_config.MultipleAdsorbateSlabConfig method) (data.oc.core.MultipleAdsorbateSlabConfig method) PlaneBoundTriclinicGeometry (class in data.oc.utils.geometry) planes (data.oc.utils.geometry.PlaneBoundTriclinicGeometry attribute) plot_histogram() (in module core.common.utils) plot_traj() (in module data.oc.experimental.utils) PolynomialEnvelope (class in core.models.gemnet.layers.radial_basis) (class in core.models.gemnet_gp.layers.radial_basis) (class in core.models.gemnet_oc.layers.radial_basis) port (core.common.test_utils.PGConfig attribute) positions (ocpapi.AdsorbateSlabRelaxationResult attribute) (ocpapi.Atoms attribute) (ocpapi.client.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.Atoms attribute) (ocpapi.client.models.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.models.Atoms attribute) pov_from_atoms() (in module core.scripts.gif_maker_parallelized) pre_compute_coefficient_idx() (core.models.escn.so3_exportable.CoefficientMapping method) pre_compute_rotate_inv_rescale() (core.models.escn.so3_exportable.CoefficientMapping method) precompute_enumerate_surface() (in module data.oc.scripts.precompute_sample_structures) precompute_slabs() (in module data.oc.structure_generator) predict() (core.trainers.ocp_trainer.OCPTrainer method) (core.trainers.OCPTrainer method) PredictTask (class in core.tasks) (class in core.tasks.task) pregamma (core.models.gemnet.layers.radial_basis.BernsteinBasis attribute) (core.models.gemnet_gp.layers.radial_basis.BernsteinBasis attribute) (core.models.gemnet_oc.layers.radial_basis.BernsteinBasis attribute) prepare_coefficient_idx() (core.models.escn.so3_exportable.CoefficientMapping method) preprocess_data() (in module core.scripts.download_data) primary_metric (core.trainers.base_trainer.BaseTrainer attribute) (core.trainers.BaseTrainer attribute) print_cuda_usage() (in module core.common.utils) process_func() (in module data.oc.experimental.get_energies) process_ml_data() (in module adsorbml.2023_neurips_challenge.challenge_eval) process_mlrs() (in module adsorbml.scripts.process_mlrs) proj (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) proj_drop (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.transformer_block.TransBlockV2 attribute) promising_defective (in module data.odac.promising_mof.promising_mof_energies.energy) promising_pristine (in module data.odac.promising_mof.promising_mof_energies.energy) prompt_for_slabs_to_keep (class in ocpapi) (class in ocpapi.workflows) (class in ocpapi.workflows.filter) pyg2_data_transform() (in module core.common.utils) Q qint_tags (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.GemNetOC attribute) QMOF_KHOT_EMBEDDINGS (in module core.datasets.embeddings) (in module core.datasets.embeddings.qmof_khot_embeddings) quad_interaction (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.GemNetOC attribute) QuadrupletInteraction (class in core.models.gemnet_oc.layers.interaction_block) R R (in module core.common.registry) r2tensor_MLP (core.models.equiformer_v2.heads.rank2.Rank2Block attribute) r_data_keys (core.preprocessing.atoms_to_graphs.AtomsToGraphs attribute), [1] (core.preprocessing.AtomsToGraphs attribute), [1] r_distances (core.preprocessing.atoms_to_graphs.AtomsToGraphs attribute), [1] (core.preprocessing.AtomsToGraphs attribute), [1] r_edges (core.preprocessing.atoms_to_graphs.AtomsToGraphs attribute), [1] (core.preprocessing.AtomsToGraphs attribute), [1] r_energy (core.preprocessing.atoms_to_graphs.AtomsToGraphs attribute), [1] (core.preprocessing.AtomsToGraphs attribute), [1] r_fixed (core.preprocessing.atoms_to_graphs.AtomsToGraphs attribute), [1] (core.preprocessing.AtomsToGraphs attribute), [1] r_forces (core.preprocessing.atoms_to_graphs.AtomsToGraphs attribute), [1] (core.preprocessing.AtomsToGraphs attribute), [1] r_pbc (core.preprocessing.atoms_to_graphs.AtomsToGraphs attribute), [1] (core.preprocessing.AtomsToGraphs attribute), [1] r_react_max (cattsunami.core.autoframe.AutoFrameTransfer attribute) r_react_min (cattsunami.core.autoframe.AutoFrameTransfer attribute) r_stress (core.preprocessing.atoms_to_graphs.AtomsToGraphs attribute), [1] (core.preprocessing.AtomsToGraphs attribute), [1] r_traverse_max (cattsunami.core.autoframe.AutoFrameTransfer attribute) rad_func (core.models.equiformer_v2.input_block.EdgeDegreeEmbedding attribute) (core.models.equiformer_v2.so2_ops.SO2_Convolution attribute) (core.models.equiformer_v2.so2_ops.SO2_Linear attribute) radial_basis (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet.layers.spherical_basis.CircularBasisLayer attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) (core.models.gemnet_gp.layers.spherical_basis.CircularBasisLayer attribute) (core.models.gemnet_oc.layers.spherical_basis.CircularBasisLayer attribute) (core.models.gemnet_oc.layers.spherical_basis.SphericalBasisLayer attribute) (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) RadialBasis (class in core.models.gemnet.layers.radial_basis) (class in core.models.gemnet_gp.layers.radial_basis) (class in core.models.gemnet_oc.layers.radial_basis) RadialFunction (class in core.models.equiformer_v2.radial_function) radius (core.preprocessing.atoms_to_graphs.AtomsToGraphs attribute), [1] (core.preprocessing.AtomsToGraphs attribute), [1] radius_graph_pbc() (in module core.common.utils) ragged_range() (in module core.models.gemnet.utils) (in module core.models.gemnet_gp.utils) (in module core.models.gemnet_oc.utils) randomize_coords() (data.oc.core.interface_config.InterfaceConfig method) (data.oc.core.InterfaceConfig method) randomly_rotate_adsorbate() (in module data.oc.core.adsorbate) RandomRotate (class in core.common.transforms) Rank2Block (class in core.models.equiformer_v2.heads.rank2) Rank2DecompositionEdgeBlock (class in core.models.equiformer_v2.heads.rank2) Rank2SymmetricTensorHead (class in core.models.equiformer_v2.heads) (class in core.models.equiformer_v2.heads.rank2) RateLimitExceededException, [1], [2] RateLimitLogging (class in ocpapi) (class in ocpapi.workflows) (class in ocpapi.workflows.retry) raw_ads_energy_data (in module data.odac.promising_mof.promising_mof_energies.energy) rbf (core.models.dimenet_plus_plus.DimeNetPlusPlus attribute) rbf_proj (core.models.painn.painn.PaiNNMessage attribute) reactant1_systems (cattsunami.core.autoframe.AutoFrameDissociation attribute) reaction (cattsunami.core.autoframe.AutoFrameDesorption attribute) (cattsunami.core.autoframe.AutoFrameDissociation attribute) (cattsunami.core.autoframe.AutoFrameTransfer attribute) Reaction (class in cattsunami.core) (class in cattsunami.core.reaction) reaction_db_path (cattsunami.core.Reaction attribute) (cattsunami.core.reaction.Reaction attribute) read_json() (in module core.models.gemnet.utils) (in module core.models.gemnet_gp.utils) read_lzma() (in module core.scripts.uncompress) read_value_json() (in module core.models.gemnet.utils) (in module core.models.gemnet_gp.utils) readonly (core.datasets.lmdb_database.LMDBDatabase attribute) (core.datasets.LMDBDatabase attribute) real_sph_harm() (in module core.models.gemnet.layers.basis_utils) (in module core.models.gemnet_gp.layers.basis_utils) (in module core.models.gemnet_oc.layers.basis_utils) reduce (core.models.equiformer_v2.heads.EqV2ScalarHead attribute) (core.models.equiformer_v2.heads.scalar.EqV2ScalarHead attribute) (core.models.escn.escn.eSCNEnergyHead attribute) (core.models.schnet.SchNetWrap attribute) reduce_from_model_parallel_region() (in module core.common.gp_utils) ReduceFromModelParallelRegion (class in core.common.gp_utils) reduction (core.modules.loss.DDPLoss attribute) reduction_map (core.modules.loss.DDPLoss attribute) register() (core.common.registry.Registry class method) register_dataset() (core.common.registry.Registry class method) register_logger() (core.common.registry.Registry class method) register_loss() (core.common.registry.Registry class method) register_model() (core.common.registry.Registry class method) register_task() (core.common.registry.Registry class method) register_trainer() (core.common.registry.Registry class method) Registry (class in core.common.registry) registry (in module core.common.registry) regress_forces (core.models.dimenet_plus_plus.DimeNetPlusPlusWrap attribute) (core.models.dimenet_plus_plus.DimeNetPlusPlusWrapEnergyAndForceHead attribute) (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.gemnet.GemNetTEnergyAndGradForceHead attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOCEnergyAndGradForceHead attribute) (core.models.gemnet_oc.GemNetOC attribute) (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) (core.models.schnet.SchNetWrap attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) RELAX_FLAGS (in module data.oc.utils.vasp_flags) RelaxationTask (class in core.tasks) (class in core.tasks.task) rename_data_object_keys() (in module core.datasets._utils) reorder_adsorbate() (cattsunami.core.autoframe.AutoFrame method) reorder_edge_list() (in module cattsunami.core.autoframe) reorder_symmetric_edges() (core.models.gemnet.gemnet.GemNetT method) (core.models.gemnet.GemNetT method) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT method) (core.models.gemnet_gp.GraphParallelGemNetT method) repeat_blocks() (in module core.models.gemnet.utils) (in module core.models.gemnet_gp.utils) (in module core.models.gemnet_oc.utils) (in module core.models.painn.utils) RequestException, [1], [2] res_size (core.models.escn.so3.CoefficientMapping attribute) (core.models.escn.so3_exportable.CoefficientMapping attribute) rescale_factor (core.models.equiformer_v2.input_block.EdgeDegreeEmbedding attribute) rescale_grid (core.models.escn.escn_exportable.eSCN attribute) RESERVED_KEYS (in module core.datasets.lmdb_database) reset_() (core.modules.scaling.scale_factor.ScaleFactor method) (core.modules.scaling.ScaleFactor method) reset_parameters() (core.models.dimenet_plus_plus.DimeNetPlusPlus method) (core.models.dimenet_plus_plus.InteractionPPBlock method) (core.models.dimenet_plus_plus.OutputPPBlock method) (core.models.gemnet.layers.atom_update_block.OutputBlock method) (core.models.gemnet.layers.base_layers.Dense method) (core.models.gemnet.layers.efficient.EfficientInteractionBilinear method) (core.models.gemnet.layers.efficient.EfficientInteractionDownProjection method) (core.models.gemnet_gp.layers.atom_update_block.OutputBlock method) (core.models.gemnet_gp.layers.base_layers.Dense method) (core.models.gemnet_gp.layers.efficient.EfficientInteractionBilinear method) (core.models.gemnet_gp.layers.efficient.EfficientInteractionDownProjection method) (core.models.gemnet_oc.layers.base_layers.Dense method) (core.models.gemnet_oc.layers.efficient.BasisEmbedding method) (core.models.painn.PaiNN method) (core.models.painn.painn.GatedEquivariantBlock method) (core.models.painn.painn.PaiNN method) (core.models.painn.painn.PaiNNMessage method) (core.models.painn.painn.PaiNNOutput method) (core.models.painn.painn.PaiNNUpdate method) residual_m (core.models.gemnet.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet_gp.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet_oc.layers.interaction_block.InteractionBlock attribute) ResidualLayer (class in core.models.gemnet.layers.base_layers) (class in core.models.gemnet_gp.layers.base_layers) (class in core.models.gemnet_oc.layers.base_layers) restart_bug_check() (in module data.oc.experimental.utils) restore() (core.modules.exponential_moving_average.ExponentialMovingAverage method) retry_after (ocpapi.client.client.RateLimitExceededException attribute), [1] (ocpapi.client.RateLimitExceededException attribute), [1] (ocpapi.RateLimitExceededException attribute), [1] retry_api_calls() (in module ocpapi) (in module ocpapi.workflows) (in module ocpapi.workflows.retry) rmse() (in module core.modules.evaluator) rotate() (core.models.equiformer_v2.so3.SO3_Rotation method) (core.models.escn.so3.SO3_Rotation method) Rotate() (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper method) rotate_inv() (core.models.equiformer_v2.so3.SO3_Rotation method) (core.models.escn.so3.SO3_Rotation method) rotate_inv_rescale_cache (core.models.equiformer_v2.so3.CoefficientMappingModule attribute) RotateInv() (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper method) RotateWigner() (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper method) rotation_to_wigner() (in module core.models.escn.so3_exportable) RotationMatrix() (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper method) RotationToWignerDMatrix() (core.models.equiformer_v2.so3.SO3_Rotation method) (core.models.escn.so3.SO3_Rotation method) (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper method) run() (core.common.relaxation.optimizers.lbfgs_torch.LBFGS method) (core.components.runner.MockRunner method) (core.components.runner.Runner method) (core.tasks.PredictTask method) (core.tasks.RelaxationTask method) (core.tasks.task.BaseTask method) (core.tasks.task.PredictTask method) (core.tasks.task.RelaxationTask method) (core.tasks.task.TrainTask method) (core.tasks.task.ValidateTask method) (core.tasks.TrainTask method) (core.tasks.ValidateTask method) (data.oc.structure_generator.StructureGenerator method) run_packmol() (data.oc.core.interface_config.InterfaceConfig method) (data.oc.core.InterfaceConfig method) run_placements() (in module data.oc.structure_generator) run_relaxations() (core.trainers.ocp_trainer.OCPTrainer method) (core.trainers.OCPTrainer method) Runner (class in core._cli) (class in core.components.runner) runner_wrapper() (in module core._cli) (in module core._cli_hydra) S s (in module data.oc.scripts.precompute_sample_structures) s2_act (core.models.equiformer_v2.activation.SeparableS2Activation attribute) S2Activation (class in core.models.equiformer_v2.activation) S2EF_COUNTS (in module core.scripts.download_data) S3_ROOT (in module core.scripts.download_large_files) sample_property_metadata() (core.datasets.ase_datasets.AseAtomsDataset method) (core.datasets.ase_datasets.AseDBDataset method) (core.datasets.ase_datasets.AseReadMultiStructureDataset method) (core.datasets.AseDBDataset method) (core.datasets.AseReadMultiStructureDataset method) (core.datasets.lmdb_dataset.LmdbDataset method) (core.datasets.LmdbDataset method) SAVE (ocpapi.Lifetime attribute) (ocpapi.workflows.adsorbates.Lifetime attribute) (ocpapi.workflows.Lifetime attribute) save() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) save_checkpoint() (in module core.common.utils) save_experiment_log() (in module core.common.utils) save_full (core.common.relaxation.optimizers.lbfgs_torch.LBFGS attribute) save_results() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) save_state() (core.components.runner.MockRunner method) (core.components.runner.Runner method) sbf (core.models.dimenet_plus_plus.DimeNetPlusPlus attribute) scalar_act (core.models.equiformer_v2.activation.GateActivation attribute) (core.models.equiformer_v2.activation.SeparableS2Activation attribute) scalar_MLP (core.models.equiformer_v2.heads.rank2.Rank2DecompositionEdgeBlock attribute) scalar_nonlinearity (core.models.equiformer_v2.heads.rank2.Rank2Block attribute) (core.models.equiformer_v2.heads.rank2.Rank2DecompositionEdgeBlock attribute) scale() (core.models.gemnet_oc.layers.force_scaler.ForceScaler method) scale_basis (core.models.gemnet_oc.layers.radial_basis.RadialBasis attribute) (core.models.gemnet_oc.layers.spherical_basis.CircularBasisLayer attribute) (core.models.gemnet_oc.layers.spherical_basis.SphericalBasisLayer attribute) scale_cbf (core.models.gemnet_oc.layers.interaction_block.QuadrupletInteraction attribute) scale_cbf_sum (core.models.gemnet.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_gp.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_oc.layers.interaction_block.TripletInteraction attribute) scale_factor (core.models.equiformer_v2.activation.ScaledSigmoid attribute) (core.models.equiformer_v2.activation.ScaledSiLU attribute) (core.models.equiformer_v2.activation.ScaledSmoothLeakyReLU attribute) (core.models.equiformer_v2.layer_norm.EquivariantDegreeLayerScale attribute) (core.models.gemnet.layers.base_layers.ScaledSiLU attribute) (core.models.gemnet_gp.layers.base_layers.ScaledSiLU attribute) (core.models.gemnet_oc.layers.base_layers.ScaledSiLU attribute) (core.models.gemnet_oc.layers.force_scaler.ForceScaler attribute) (core.modules.scaling.scale_factor.ScaleFactor attribute) (core.modules.scaling.ScaleFactor attribute) scale_num_blocks (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) scale_rbf (core.models.gemnet.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_gp.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_oc.layers.interaction_block.QuadrupletInteraction attribute) (core.models.gemnet_oc.layers.interaction_block.TripletInteraction attribute) scale_rbf_sum (core.models.gemnet_oc.layers.interaction_block.PairInteraction attribute) scale_sbf_sum (core.models.gemnet_oc.layers.interaction_block.QuadrupletInteraction attribute) scale_sum (core.models.gemnet.layers.atom_update_block.AtomUpdateBlock attribute) (core.models.gemnet_gp.layers.atom_update_block.AtomUpdateBlock attribute) (core.models.gemnet_oc.layers.atom_update_block.AtomUpdateBlock attribute) ScaleDict (in module core.modules.scaling.compat) ScaledSigmoid (class in core.models.equiformer_v2.activation) ScaledSiLU (class in core.models.equiformer_v2.activation) (class in core.models.gemnet.layers.base_layers) (class in core.models.gemnet_gp.layers.base_layers) (class in core.models.gemnet_oc.layers.base_layers) ScaledSmoothLeakyReLU (class in core.models.equiformer_v2.activation) ScaledSwiGLU (class in core.models.equiformer_v2.activation) ScaleFactor (class in core.modules.scaling) (class in core.modules.scaling.scale_factor) scaler (core.trainers.base_trainer.BaseTrainer attribute) (core.trainers.BaseTrainer attribute) scatter_atoms (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) scatter_det() (in module core.common.utils) scatter_sum() (in module core.models.gemnet_gp.layers.atom_update_block) scatter_to_model_parallel_region() (in module core.common.gp_utils) ScatterToModelParallelRegion (class in core.common.gp_utils) scheduler_params (core.models.equiformer_v2.trainers.lr_scheduler.LRScheduler attribute) scheduler_type (core.models.equiformer_v2.trainers.lr_scheduler.LRScheduler attribute) SchNetWrap (class in core.models.schnet) select_edges() (core.models.gemnet.gemnet.GemNetT method) (core.models.gemnet.GemNetT method) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT method) (core.models.gemnet_gp.GraphParallelGemNetT method) select_symmetric_edges() (core.models.gemnet.gemnet.GemNetT method) (core.models.gemnet.GemNetT method) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT method) (core.models.gemnet_gp.GraphParallelGemNetT method) (core.models.gemnet_oc.gemnet_oc.GemNetOC method) (core.models.gemnet_oc.GemNetOC method) (core.models.painn.PaiNN method) (core.models.painn.painn.PaiNN method) SeparableS2Activation (class in core.models.equiformer_v2.activation) seq_energy (core.models.gemnet.layers.atom_update_block.OutputBlock attribute) (core.models.gemnet_gp.layers.atom_update_block.OutputBlock attribute) seq_energy_pre (core.models.gemnet_oc.layers.atom_update_block.OutputBlock attribute) set_() (core.modules.scaling.scale_factor.ScaleFactor method) (core.modules.scaling.ScaleFactor method) set_bulk_id_from_db() (data.oc.core.Bulk method) (data.oc.core.bulk.Bulk method) set_context_var() (in module ocpapi.workflows.context) set_cutoffs() (core.models.gemnet_oc.gemnet_oc.GemNetOC method) (core.models.gemnet_oc.GemNetOC method) set_embedding() (core.models.equiformer_v2.so3.SO3_Embedding method) (core.models.escn.so3.SO3_Embedding method) set_epoch() (core.common.data_parallel.BalancedBatchSampler method) set_epoch_and_start_iteration() (core.common.data_parallel.BalancedBatchSampler method) (core.common.data_parallel.StatefulDistributedSampler method) set_fixed_atom_constraints() (in module data.oc.core.slab) set_lmax() (core.models.escn.so3.SO3_Rotation method) set_lmax_mmax() (core.models.equiformer_v2.so3.SO3_Embedding method) (core.models.escn.so3.SO3_Embedding method) set_max_neighbors() (core.models.gemnet_oc.gemnet_oc.GemNetOC method) (core.models.gemnet_oc.GemNetOC method) set_pbc_patch() (in module data.oc.databases.update) set_positions() (cattsunami.core.OCPNEB method) (cattsunami.core.ocpneb.OCPNEB method) (core.common.relaxation.optimizers.lbfgs_torch.LBFGS method) set_seed() (core.trainers.base_trainer.BaseTrainer static method) (core.trainers.BaseTrainer static method) set_source_dataset_id() (data.oc.core.Bulk method) (data.oc.core.bulk.Bulk method) set_wigner() (core.models.equiformer_v2.so3.SO3_Rotation method) setup() (core.tasks.task.BaseTask method) (in module core.common.distutils) setup_env_local() (in module core.common.distutils) setup_env_vars() (in module core.common.utils) setup_experimental_imports() (in module core.common.utils) setup_gp() (in module core.common.gp_utils) setup_imports() (in module core.common.utils) setup_logging() (in module core.common.utils) setup_vasp_calc_mof() (in module data.odac.setup_vasp) setup_vasp_mof_and_ads() (in module data.odac.setup_vasp) SeverityLevelBetween (class in core.common.utils) shadow_params (core.modules.exponential_moving_average.ExponentialMovingAverage attribute) sharded (core.datasets.lmdb_dataset.LmdbDataset attribute) (core.datasets.LmdbDataset attribute) share_atom_edge_embedding (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) shared_parameters (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) shell (in module core.preprocessing.atoms_to_graphs) shift (core.models.utils.activations.Act attribute) (data.oc.core.Slab attribute) (data.oc.core.slab.Slab attribute) (ocpapi.client.models.SlabMetadata attribute) (ocpapi.client.SlabMetadata attribute) (ocpapi.SlabMetadata attribute) show_timing_info (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) SigmoidSmearing (class in core.models.scn.smearing) SiLUSmearing (class in core.models.scn.smearing) Sine (class in core.models.utils.basis) SINESmearing (class in core.models.utils.basis) single_point_calculation() (in module data.om.omdata.orca.recipes) SiQU (class in core.models.gemnet.layers.base_layers) (class in core.models.gemnet_gp.layers.base_layers) SIREN (class in core.models.utils.basis) sites (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig attribute) (data.oc.core.AdsorbateSlabConfig attribute) (data.oc.core.multi_adsorbate_slab_config.MultipleAdsorbateSlabConfig attribute) (data.oc.core.MultipleAdsorbateSlabConfig attribute) Slab (class in data.oc.core) (class in data.oc.core.slab) (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.models) slab (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig attribute) (data.oc.core.AdsorbateSlabConfig attribute) (data.oc.core.multi_adsorbate_slab_config.MultipleAdsorbateSlabConfig attribute) (data.oc.core.MultipleAdsorbateSlabConfig attribute) (ocpapi.AdsorbateSlabConfigs attribute) (ocpapi.AdsorbateSlabRelaxations attribute) (ocpapi.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.client.AdsorbateSlabConfigs attribute) (ocpapi.client.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.client.models.AdsorbateSlabConfigs attribute) (ocpapi.client.models.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.workflows.adsorbates.AdsorbateSlabRelaxations attribute) (ocpapi.workflows.AdsorbateSlabRelaxations attribute) SlabMetadata (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.models) Slabs (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.models) slabs (ocpapi.AdsorbateBindingSites attribute) (ocpapi.client.models.Slabs attribute) (ocpapi.client.Slabs attribute) (ocpapi.Slabs attribute) (ocpapi.workflows.AdsorbateBindingSites attribute) (ocpapi.workflows.adsorbates.AdsorbateBindingSites attribute) slope (core.models.utils.activations.Act attribute) smearing (core.models.utils.basis.Basis attribute) SmoothLeakyReLU (class in core.models.equiformer_v2.activation) so2_block_source (core.models.escn.escn.MessageBlock attribute) (core.models.escn.escn_exportable.MessageBlock attribute) so2_block_target (core.models.escn.escn.MessageBlock attribute) (core.models.escn.escn_exportable.MessageBlock attribute) so2_conv (core.models.escn.escn.SO2Block attribute) (core.models.escn.escn_exportable.SO2Block attribute) so2_conv_1 (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) so2_conv_2 (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) SO2_Convolution (class in core.models.equiformer_v2.so2_ops) SO2_Linear (class in core.models.equiformer_v2.so2_ops) so2_m_conv (core.models.equiformer_v2.so2_ops.SO2_Convolution attribute) SO2_m_Convolution (class in core.models.equiformer_v2.so2_ops) so2_m_fc (core.models.equiformer_v2.so2_ops.SO2_Linear attribute) SO2Block (class in core.models.escn.escn) (class in core.models.escn.escn_exportable) SO2Conv (class in core.models.escn.escn) (class in core.models.escn.escn_exportable) SO2EquivariantGraphAttention (class in core.models.equiformer_v2.transformer_block) SO3_Embedding (class in core.models.equiformer_v2.so3) (class in core.models.escn.so3) SO3_Grid (class in core.models.equiformer_v2.so3) (class in core.models.escn.so3) (class in core.models.escn.so3_exportable) SO3_grid (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.transformer_block.FeedForwardNetwork attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn.LayerBlock attribute) (core.models.escn.escn.MessageBlock attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.escn.escn_exportable.LayerBlock attribute) (core.models.escn.escn_exportable.MessageBlock attribute) SO3_Linear (class in core.models.equiformer_v2.so3) so3_linear_1 (core.models.equiformer_v2.transformer_block.FeedForwardNetwork attribute) so3_linear_2 (core.models.equiformer_v2.transformer_block.FeedForwardNetwork attribute) SO3_LinearV2 (class in core.models.equiformer_v2.so3) SO3_Rotation (class in core.models.equiformer_v2.so3) (class in core.models.escn.so3) SO3_rotation (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.input_block.EdgeDegreeEmbedding attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) softplus (core.models.gemnet.layers.radial_basis.BernsteinBasis attribute) (core.models.gemnet_gp.layers.radial_basis.BernsteinBasis attribute) (core.models.gemnet_oc.layers.radial_basis.BernsteinBasis attribute) Solvent (class in data.oc.core) (class in data.oc.core.solvent) solvent (data.oc.core.interface_config.InterfaceConfig attribute) (data.oc.core.InterfaceConfig attribute) SOLVENT_BASE_FLAGS (in module data.oc.utils.vasp_flags) SOLVENT_BULK_VASP_FLAGS (in module data.oc.utils.vasp_flags) solvent_db_path (data.oc.core.Solvent attribute) (data.oc.core.solvent.Solvent attribute) solvent_density (data.oc.core.Solvent attribute) (data.oc.core.solvent.Solvent attribute) solvent_depth (data.oc.core.interface_config.InterfaceConfig attribute) (data.oc.core.InterfaceConfig attribute) solvent_id_from_db (data.oc.core.Solvent attribute) (data.oc.core.solvent.Solvent attribute) solvent_interstitial_gap (data.oc.core.interface_config.InterfaceConfig attribute) (data.oc.core.InterfaceConfig attribute) SOLVENT_PKL_PATH (in module data.oc.databases.pkls) source_embedding (core.models.escn.escn.EdgeBlock attribute) (core.models.escn.escn_exportable.EdgeBlock attribute) (core.models.scn.scn.DistanceBlock attribute) spawn_multi_process() (in module core.common.test_utils) sph_feature_size (core.models.escn.escn_exportable.eSCN attribute) sph_harm_prefactor() (in module core.models.gemnet.layers.basis_utils) (in module core.models.gemnet_gp.layers.basis_utils) (in module core.models.gemnet_oc.layers.basis_utils) sphere_basis (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper attribute) (core.models.scn.SphericalChannelNetwork attribute) sphere_basis_reduce (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper attribute) sphere_channels (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.input_block.EdgeDegreeEmbedding attribute) (core.models.equiformer_v2.so2_ops.SO2_Convolution attribute) (core.models.equiformer_v2.so2_ops.SO2_Linear attribute) (core.models.equiformer_v2.so2_ops.SO2_m_Convolution attribute) (core.models.equiformer_v2.transformer_block.FeedForwardNetwork attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn.LayerBlock attribute) (core.models.escn.escn.MessageBlock attribute) (core.models.escn.escn.SO2Block attribute) (core.models.escn.escn.SO2Conv attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.escn.escn_exportable.LayerBlock attribute) (core.models.escn.escn_exportable.MessageBlock attribute) (core.models.escn.escn_exportable.SO2Block attribute) (core.models.escn.escn_exportable.SO2Conv attribute) (core.models.scn.scn.EdgeBlock attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) sphere_channels_all (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.transformer_block.FeedForwardNetwork attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn.LayerBlock attribute) sphere_channels_reduce (core.models.scn.scn.EdgeBlock attribute) (core.models.scn.scn.MessageBlock attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) sphere_embedding (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn_exportable.eSCN attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) sphere_points (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn_exportable.eSCN attribute) spherical_bessel_formulas() (in module core.models.gemnet.layers.basis_utils) (in module core.models.gemnet_gp.layers.basis_utils) (in module core.models.gemnet_oc.layers.basis_utils) SphericalBasisLayer (class in core.models.gemnet_oc.layers.spherical_basis) SphericalBesselBasis (class in core.models.gemnet.layers.radial_basis) (class in core.models.gemnet_gp.layers.radial_basis) (class in core.models.gemnet_oc.layers.radial_basis) SphericalChannelNetwork (class in core.models.scn) (class in core.models.scn.scn) SphericalHarmonicsHelper (class in core.models.scn.spherical_harmonics) SphericalSmearing (class in core.models.utils.basis) sphharm (core.models.scn.scn.MessageBlock attribute) sphharm_list (core.models.scn.scn.EdgeBlock attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) sphharm_norm (core.models.equiformer_v2.heads.rank2.Rank2SymmetricTensorHead attribute), [1] (core.models.equiformer_v2.heads.Rank2SymmetricTensorHead attribute), [1] sphharm_weights (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.escn.escn_exportable.eSCN attribute) SPLITS (in module core.scripts.make_submission_file) src_id (ocpapi.Bulk attribute) (ocpapi.client.Bulk attribute) (ocpapi.client.models.Bulk attribute) standardize_bulk() (in module data.oc.core.slab) (in module data.oc.scripts.precompute_sample_structures) start_iter (core.common.data_parallel.StatefulDistributedSampler attribute) state_dict() (core.modules.exponential_moving_average.ExponentialMovingAverage method) StatefulDistributedSampler (class in core.common.data_parallel) stats (core.modules.scaling.scale_factor.ScaleFactor attribute) (core.modules.scaling.ScaleFactor attribute) Status (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.models) status (ocpapi.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.models.AdsorbateSlabRelaxationResult attribute) std (core.models.equiformer_v2.gaussian_rbf.GaussianRadialBasisLayer attribute) std_balance_degrees (core.models.equiformer_v2.layer_norm.EquivariantLayerNormArraySphericalHarmonics attribute) (core.models.equiformer_v2.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 attribute) std_init_max (core.models.equiformer_v2.gaussian_rbf.GaussianRadialBasisLayer attribute) std_init_min (core.models.equiformer_v2.gaussian_rbf.GaussianRadialBasisLayer attribute) step (core.trainers.base_trainer.BaseTrainer attribute) (core.trainers.BaseTrainer attribute) step() (core.common.relaxation.optimizers.lbfgs_torch.LBFGS method) (core.models.equiformer_v2.trainers.lr_scheduler.LRScheduler method) (core.modules.scheduler.LRScheduler method) store() (core.modules.exponential_moving_average.ExponentialMovingAverage method) StructureGenerator (class in data.oc.structure_generator) submit_adsorbate_slab_relaxations() (ocpapi.Client method) (ocpapi.client.Client method) (ocpapi.client.client.Client method) Submitit (class in core._cli_hydra) subselect_edges() (core.models.gemnet_oc.gemnet_oc.GemNetOC method) (core.models.gemnet_oc.GemNetOC method) subselect_graph() (core.models.gemnet_oc.gemnet_oc.GemNetOC method) (core.models.gemnet_oc.GemNetOC method) Subset (class in core.datasets.base_dataset) SUCCESS (ocpapi.client.models.Status attribute) (ocpapi.client.Status attribute) (ocpapi.Status attribute) SUCCESS_THRESHOLD (in module adsorbml.scripts.dense_eval) sum() (core.modules.loss.DDPLoss method) surface_change_cutoff_multiplier (data.oc.utils.DetectTrajAnomaly attribute) (data.oc.utils.flag_anomaly.DetectTrajAnomaly attribute) SURFACE_CHANGE_CUTOFF_MULTIPLIER (in module adsorbml.scripts.process_mlrs) surface_index (data.oc.structure_generator.StructureGenerator attribute) swap_output (core.models.gemnet_oc.layers.interaction_block.TripletInteraction attribute) SwiGLU (class in core.models.equiformer_v2.activation) sym (in module core.models.dimenet_plus_plus) symmetric_edge_symmetrization (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) symmetric_mp (core.models.gemnet_oc.layers.interaction_block.QuadrupletInteraction attribute) (core.models.gemnet_oc.layers.interaction_block.TripletInteraction attribute) symmetrize_edges() (core.models.gemnet_oc.gemnet_oc.GemNetOC method) (core.models.gemnet_oc.GemNetOC method) (core.models.painn.PaiNN method) (core.models.painn.painn.PaiNN method) synchronize() (in module core.common.distutils) system_id (ocpapi.AdsorbateSlabRelaxationResult attribute) (ocpapi.AdsorbateSlabRelaxations attribute) (ocpapi.AdsorbateSlabRelaxationsSystem attribute) (ocpapi.client.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.AdsorbateSlabRelaxationsSystem attribute) (ocpapi.client.models.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.models.AdsorbateSlabRelaxationsSystem attribute) (ocpapi.workflows.adsorbates.AdsorbateSlabRelaxations attribute) (ocpapi.workflows.AdsorbateSlabRelaxations attribute) T T (in module core.common.distutils) T_co (in module core.datasets.base_dataset) (in module core.datasets.lmdb_dataset) tag_surface_atoms() (in module data.oc.core.slab) tags (ocpapi.AdsorbateSlabRelaxationResult attribute) (ocpapi.Atoms attribute) (ocpapi.client.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.Atoms attribute) (ocpapi.client.models.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.models.Atoms attribute) target_constant_shape() (in module core.datasets.target_metadata_guesser) target_embedding (core.models.escn.escn.EdgeBlock attribute) (core.models.escn.escn_exportable.EdgeBlock attribute) (core.models.scn.scn.DistanceBlock attribute) target_extensive() (in module core.datasets.target_metadata_guesser) target_metrics (core.modules.evaluator.Evaluator attribute) target_per_atom() (in module core.datasets.target_metadata_guesser) task (core.modules.evaluator.Evaluator attribute) task_metrics (core.modules.evaluator.Evaluator attribute) task_primary_metric (core.modules.evaluator.Evaluator attribute) temp_split_string (in module data.odac.promising_mof.promising_mof_energies.energy) tensor_stats() (in module core.common.utils) TensorboardLogger (class in core.common.logger) test_dataset (core.trainers.base_trainer.BaseTrainer attribute) (core.trainers.BaseTrainer attribute) there_is_overlap() (in module data.oc.core.adsorbate_slab_config) tile_and_tag_atoms() (in module data.oc.core.slab) tile_atoms() (in module data.oc.core.slab) timestamp_id (core.trainers.base_trainer.BaseTrainer attribute) (core.trainers.BaseTrainer attribute) to_ase_atoms() (ocpapi.AdsorbateSlabRelaxationResult method) (ocpapi.Atoms method) (ocpapi.client.AdsorbateSlabRelaxationResult method) (ocpapi.client.Atoms method) (ocpapi.client.models.AdsorbateSlabRelaxationResult method) (ocpapi.client.models.Atoms method) to_grid() (core.models.equiformer_v2.so3.SO3_Embedding method) (core.models.equiformer_v2.so3.SO3_Grid method) (core.models.escn.so3.SO3_Embedding method) (core.models.escn.so3.SO3_Grid method) (core.models.escn.so3_exportable.SO3_Grid method) to_m (core.models.escn.so3.CoefficientMapping attribute) ToGrid() (core.models.scn.spherical_harmonics.SphericalHarmonicsHelper method) top (data.oc.core.Slab attribute) (data.oc.core.slab.Slab attribute) (ocpapi.client.models.SlabMetadata attribute) (ocpapi.client.SlabMetadata attribute) (ocpapi.SlabMetadata attribute) TorchCalc (class in core.common.relaxation.optimizers.lbfgs_torch) train() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) (core.trainers.ocp_trainer.OCPTrainer method) (core.trainers.OCPTrainer method) train_dataset (core.trainers.base_trainer.BaseTrainer attribute) (core.trainers.BaseTrainer attribute) train_on_oc20_total_energies (core.datasets.oc22_lmdb_dataset.OC22LmdbDataset attribute) train_test_val_split() (in module core.common.tutorial_utils) trainer (cattsunami.core.OCPNEB attribute) (cattsunami.core.ocpneb.OCPNEB attribute) (core.common.relaxation.ase_utils.OCPCalculator attribute) TrainTask (class in core.tasks) (class in core.tasks.task) traj_dir (core.common.relaxation.optimizers.lbfgs_torch.LBFGS attribute) traj_names (core.common.relaxation.optimizers.lbfgs_torch.LBFGS attribute) TransBlockV2 (class in core.models.equiformer_v2.transformer_block) TRANSFER_REACTION_DB_PATH (in module cattsunami.databases) transform (core.common.relaxation.optimizers.lbfgs_torch.TorchCalc attribute) transforms (core.datasets.ase_datasets.AseAtomsDataset attribute) (core.datasets.lmdb_dataset.LmdbDataset attribute) (core.datasets.LmdbDataset attribute) (core.datasets.oc22_lmdb_dataset.OC22LmdbDataset attribute) traverse_adsorbate_desorption() (in module cattsunami.core.autoframe) traverse_adsorbate_dissociation() (in module cattsunami.core.autoframe) traverse_adsorbate_general() (in module cattsunami.core.autoframe) traverse_adsorbate_transfer() (in module cattsunami.core.autoframe) trim_tensor() (in module core.common.gp_utils) trip_interaction (core.models.gemnet.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet_gp.layers.interaction_block.InteractionBlockTripletsOnly attribute) (core.models.gemnet_oc.layers.interaction_block.InteractionBlock attribute) TripletInteraction (class in core.models.gemnet.layers.interaction_block) (class in core.models.gemnet_gp.layers.interaction_block) (class in core.models.gemnet_oc.layers.interaction_block) triplets() (core.models.dimenet_plus_plus.DimeNetPlusPlus method) tune_reporter() (in module core.common.hpo_utils) U ui_url (ocpapi.AdsorbateSlabRelaxations attribute) (ocpapi.workflows.adsorbates.AdsorbateSlabRelaxations attribute) (ocpapi.workflows.AdsorbateSlabRelaxations attribute) uncompress_data() (in module core.scripts.download_data) uniform_atoms_lengths() (in module core.datasets.target_metadata_guesser) unique_combinations_count (in module data.odac.promising_mof.promising_mof_energies.energy) UniqueKeyLoader (class in core.common.utils) units_out (core.models.gemnet.layers.efficient.EfficientInteractionBilinear attribute) (core.models.gemnet_gp.layers.efficient.EfficientInteractionBilinear attribute) unregister() (core.common.registry.Registry class method) unscale() (core.models.gemnet_oc.layers.force_scaler.ForceScaler method) UnsupportedAdsorbateException, [1], [2] UnsupportedBulkException, [1], [2] UnsupportedDatasetError UnsupportedModelException, [1], [2] unwrap_atoms() (in module cattsunami.core.autoframe) up_projection (core.models.gemnet_oc.layers.interaction_block.PairInteraction attribute) up_projection_ac (core.models.gemnet.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_gp.layers.interaction_block.TripletInteraction attribute) up_projection_ca (core.models.gemnet.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_gp.layers.interaction_block.TripletInteraction attribute) (core.models.gemnet_oc.layers.interaction_block.QuadrupletInteraction attribute) (core.models.gemnet_oc.layers.interaction_block.TripletInteraction attribute) update() (core.models.gemnet_oc.layers.force_scaler.ForceScaler method) (core.models.painn.painn.PaiNNMessage method) (core.modules.evaluator.Evaluator method) (core.modules.exponential_moving_average.ExponentialMovingAverage method) update_best() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) update_config() (in module core.common.utils) update_dbs() (in module data.oc.databases.update) update_distance_map() (in module data.oc.core.multi_adsorbate_slab_config) update_graph() (core.common.relaxation.optimizers.lbfgs_torch.TorchCalc method) update_json() (in module core.models.gemnet.utils) (in module core.models.gemnet_gp.utils) update_layers (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) update_net (core.models.painn.painn.GatedEquivariantBlock attribute) update_pkls() (in module data.oc.databases.update) ur_corner (data.oc.utils.geometry.PlaneBoundTriclinicGeometry attribute) url (core.models.dimenet_plus_plus.DimeNetPlusPlus attribute) use_amp (core.models.base.HeadInterface property) use_atom_edge_embedding (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.input_block.EdgeDegreeEmbedding attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) use_attn_renorm (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) use_cosine (core.models.utils.basis.FourierSmearing attribute) (core.models.utils.basis.SINESmearing attribute) use_energy_lin_ref (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) use_gate_act (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.transformer_block.FeedForwardNetwork attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) use_gp (core.common.test_utils.PGConfig attribute) use_grid (core.models.scn.scn.EdgeBlock attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) use_grid_mlp (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.transformer_block.FeedForwardNetwork attribute) use_m_share_rad (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) use_pbc (core.models.dimenet_plus_plus.DimeNetPlusPlusWrap attribute) (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.GemNetOC attribute) (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) (core.models.schnet.SchNetWrap attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) use_pbc_single (core.models.dimenet_plus_plus.DimeNetPlusPlusWrap attribute) (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.escn.eSCN attribute) (core.models.escn.escn.eSCN attribute) (core.models.gemnet.gemnet.GemNetT attribute) (core.models.gemnet.GemNetT attribute) (core.models.gemnet_gp.gemnet.GraphParallelGemNetT attribute) (core.models.gemnet_gp.GraphParallelGemNetT attribute) (core.models.gemnet_oc.gemnet_oc.GemNetOC attribute) (core.models.gemnet_oc.GemNetOC attribute) (core.models.painn.PaiNN attribute) (core.models.painn.painn.PaiNN attribute) (core.models.schnet.SchNetWrap attribute) (core.models.scn.scn.SphericalChannelNetwork attribute) (core.models.scn.SphericalChannelNetwork attribute) use_s2_act_attn (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) use_sep_s2_act (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) (core.models.equiformer_v2.transformer_block.FeedForwardNetwork attribute) (core.models.equiformer_v2.transformer_block.SO2EquivariantGraphAttention attribute) use_source_target_embedding (core.models.equiformer_v2.heads.rank2.Rank2SymmetricTensorHead attribute) (core.models.equiformer_v2.heads.Rank2SymmetricTensorHead attribute) V v0_check() (in module data.oc.experimental.utils) vacuum_size (data.oc.core.interface_config.InterfaceConfig attribute) (data.oc.core.InterfaceConfig attribute) val_dataset (core.trainers.base_trainer.BaseTrainer attribute) (core.trainers.BaseTrainer attribute) validate() (core.trainers.base_trainer.BaseTrainer method) (core.trainers.BaseTrainer method) ValidateTask (class in core.tasks) (class in core.tasks.task) variance_in (core.modules.scaling.scale_factor._Stats attribute) variance_out (core.modules.scaling.scale_factor._Stats attribute) VASP_FLAGS (in module adsorbml.scripts.write_top_k_vasp) (in module data.oc.utils.vasp_flags) vec1_proj (core.models.painn.painn.GatedEquivariantBlock attribute) vec2_proj (core.models.painn.painn.GatedEquivariantBlock attribute) vec_and_point_to_plane() (data.oc.utils.geometry.Geometry static method) vec_proj (core.models.painn.painn.PaiNNUpdate attribute) vector_rejection() (in module core.models.gemnet_oc.utils) verify_count() (in module core.scripts.download_data) VERSION (in module ocpapi.version) W w (core.models.equiformer_v2.activation.ScaledSwiGLU attribute) (core.models.equiformer_v2.activation.SwiGLU attribute) w0 (core.models.utils.basis.Sine attribute) wait_for_adsorbate_slab_relaxations() (in module ocpapi) (in module ocpapi.workflows) (in module ocpapi.workflows.adsorbates) WandBLogger (class in core.common.logger) WandBSingletonLogger (class in core.common.logger) warmup_epochs (core.models.equiformer_v2.trainers.lr_scheduler.CosineLRLambda attribute) (core.models.equiformer_v2.trainers.lr_scheduler.MultistepLRLambda attribute) warmup_lr_lambda() (in module core.common.utils) watch() (core.common.logger.Logger method) (core.common.logger.TensorboardLogger method) (core.common.logger.WandBLogger method) (core.common.logger.WandBSingletonLogger method) weight (core.models.equiformer_v2.gaussian_rbf.GaussianRadialBasisLayer attribute) (core.models.equiformer_v2.so3.SO3_LinearV2 attribute) (core.models.gemnet_oc.layers.efficient.BasisEmbedding attribute) weight_init (core.models.equiformer_v2.equiformer_v2.EquiformerV2Backbone attribute) (core.models.equiformer_v2.equiformer_v2_deprecated.EquiformerV2 attribute) (core.models.equiformer_v2.EquiformerV2 attribute) wigner (core.models.escn.so3.SO3_Rotation attribute) wigner_D() (core.models.escn.so3.SO3_Rotation method) (in module core.models.equiformer_v2.wigner) (in module core.models.escn.so3_exportable) (in module core.models.scn.spherical_harmonics) wigner_inv (core.models.escn.so3.SO3_Rotation attribute) world_size (core.common.test_utils.PGConfig attribute) write() (core.common.relaxation.optimizers.lbfgs_torch.LBFGS method) write_images_to_lmdb() (in module core.scripts.preprocess_ef) (in module core.scripts.preprocess_relaxed) write_is2re_relaxations() (in module core.scripts.make_challenge_submission_file) (in module core.scripts.make_submission_file) write_json() (in module core.models.gemnet.utils) (in module core.models.gemnet_gp.utils) write_orca_inputs() (in module data.om.omdata.orca.calc) write_pickle() (in module data.om.biomolecules.geom.sample_geom_drugs) write_predictions() (in module core.scripts.make_challenge_submission_file) (in module core.scripts.make_submission_file) write_surface() (in module data.oc.structure_generator) write_vasp_input_files() (in module data.oc.utils.vasp) writer (core.common.logger.TensorboardLogger attribute) X x (core.components.runner.MockRunner attribute) x_layernorm (core.models.painn.painn.PaiNNMessage attribute) x_proj (core.models.painn.painn.PaiNNMessage attribute) xedge_layer_norm (core.models.equiformer_v2.heads.rank2.Rank2SymmetricTensorHead attribute), [1] (core.models.equiformer_v2.heads.Rank2SymmetricTensorHead attribute), [1] xvec_proj (core.models.painn.painn.PaiNNUpdate attribute) Y y (core.components.runner.MockRunner attribute) Z z_desorption (cattsunami.core.autoframe.AutoFrameDesorption attribute)