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 _ __apply__() (core.datasets.atomic_data.AtomicData method) __author__ (in module data.oc.utils.vasp) __authors__ (in module data.oc.scripts.precompute_sample_structures) __call__() (core._cli.Submitit method) (core.common.data_parallel.OCPCollater method) (core.datasets.atomic_data.AtomicData method) (core.datasets.collaters.mt_collater.MTCollater method) (core.modules.scheduler.CosineLRLambda 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) __cat_dim__() (core.datasets.atomic_data.AtomicData method) __cat_dims__ (core.datasets.atomic_data.AtomicData attribute) __contains__() (core.datasets.atomic_data.AtomicData method) __cumsum__ (core.datasets.atomic_data.AtomicData attribute) __del__() (core.datasets.ase_datasets.AseDBDataset method) (core.datasets.AseDBDataset method) __delitem__() (core.datasets.atomic_data.AtomicData method) __email__ (in module data.oc.scripts.precompute_sample_structures) (in module data.oc.utils.vasp) __eq__() (data.oc.core.Bulk method) (data.oc.core.bulk.Bulk method) (data.oc.core.Slab method) (data.oc.core.slab.Slab method) __get__() (core.components.utils.ManagedAttribute method) __getitem__() (core.datasets.ase_datasets.AseAtomsDataset method) (core.datasets.atomic_data.AtomicData method) (core.datasets.mt_concat_dataset.ConcatDataset method) __iadd__() (core.units.mlip_unit._metrics.Metrics method) __import_error() (core.common.registry.Registry class method) __inc__() (core.datasets.atomic_data.AtomicData method) __iter__() (core.common.data_parallel.BalancedBatchSampler method) (core.common.data_parallel.StatefulDistributedSampler method) (core.datasets.atomic_data.AtomicData method) (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler method) __keys__ (core.datasets.atomic_data.AtomicData attribute) __len__() (core.datasets.atomic_data.AtomicData method) (core.datasets.base_dataset.BaseDataset method) (core.datasets.mt_concat_dataset.ConcatDataset method) (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler 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) __natoms_list__ (core.datasets.atomic_data.AtomicData attribute) __post_init__() (core._cli.JobConfig method) __repr__() (core.datasets.atomic_data.AtomicData method) (core.models.uma.common.so3.CoefficientMapping method) (core.models.uma.nn.layer_norm.EquivariantDegreeLayerScale method) (core.models.uma.nn.layer_norm.EquivariantLayerNormArray method) (core.models.uma.nn.layer_norm.EquivariantLayerNormArraySphericalHarmonics method) (core.models.uma.nn.layer_norm.EquivariantRMSNormArraySphericalHarmonics method) (core.models.uma.nn.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 method) (core.models.uma.nn.so3_layers.SO3_Linear 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) __set__() (core.components.utils.ManagedAttribute method) __set_name__() (core.components.utils.ManagedAttribute method) __setattr__() (core.datasets.atomic_data.AtomicData method) __setitem__() (core.datasets.atomic_data.AtomicData method) __slices__ (core.datasets.atomic_data.AtomicData attribute) __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) _add_missing_attr() (core.datasets.collaters.mt_collater.MTCollater method) _analyze_geo_opt (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer attribute) _analyze_relaxed_geometry() (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer method) _API_TO_UI_HOSTS (in module ocpapi.client.ui) _apply_corrections() (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer method) _apply_refs() (core.modules.normalization.element_references.LinearReferences method) _balanced_partition() (in module core.common.data_parallel) _base_url (ocpapi.Client attribute) (ocpapi.client.Client attribute) (ocpapi.client.client.Client attribute) _calc_structural_metrics (core.components.benchmark.omc_polymorph_reducer.OMCPolymorphReducer attribute) _calculate_properties (core.components.calculate.relaxation_runner.RelaxationRunner attribute) (core.components.calculate.RelaxationRunner attribute) (core.components.calculate.singlepoint_runner.SinglePointRunner attribute) _calculator (core.components.calculate.calculate_runner.CalculateRunner attribute) (core.components.calculate.CalculateRunner attribute) _capture_graph() (core.models.uma.common.rotation_cuda_graph.RotMatWignerCudaGraph method) _check_atoms_pbc() (core.calculate.ase_calculator.FAIRChemCalculator method) _check_consistency() (in module core.modules.scaling.scale_factor) _clean_up_inputs() (in module data.oc.utils.vasp) _corrections (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer attribute) _create_dataset_task_map() (core.datasets.collaters.mt_collater.MTCollater method) _cse_data_path (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer attribute) _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) _dataset_sampling() (core.datasets.mt_concat_dataset.ConcatDataset static method) _ddp_mean() (core.modules.loss.DDPLoss method) (core.modules.loss.DDPMTLoss 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) _dist_enabled() (core.common.data_parallel.BalancedBatchSampler static method) _elemental_references_path (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer attribute) _enforce_consistency() (core.modules.scaling.scale_factor.ScaleFactor method) (core.modules.scaling.ScaleFactor method) _enforced_type (core.components.utils.ManagedAttribute attribute) _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) _execute_load_state() (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit method) _find_combos_to_check() (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig method) (data.oc.core.AdsorbateSlabConfig method) _gather() (in module core.common.gp_utils) _gather_with_padding() (in module core.common.gp_utils) _generate_graph() (core.models.uma.escn_md.eSCNMDBackbone method) _geo_symprec (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer attribute) _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_consine_lr_scheduler() (in module core.units.mlip_unit.mlip_unit) _get_dataset_and_sample_index() (core.datasets.mt_concat_dataset.ConcatDataset method) _get_dataset_and_sample_index_list() (core.datasets.mt_concat_dataset.ConcatDataset method) _get_displacement_and_cell() (core.models.uma.escn_md.eSCNMDBackbone method) _get_molecule_cell() (in module core.modules.transforms) _get_natoms() (core.common.data_parallel.BalancedBatchSampler method) _get_optimizer_wd() (in module core.units.mlip_unit.mlip_unit) _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_rotmat_and_wigner() (core.models.uma.escn_md.eSCNMDBackbone method) _get_scaled_normal() (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig method) (data.oc.core.AdsorbateSlabConfig method) _get_single_atom_energies() (core.calculate.ase_calculator.FAIRChemCalculator method) _get_slabs() (in module ocpapi.workflows.adsorbates) _get_slurm_env() (in module core._cli) _GRAPH_PARALLEL_GROUP (in module core.common.gp_utils) _host (ocpapi.Client attribute) (ocpapi.client.Client attribute) (ocpapi.client.client.Client attribute) _import_local_file() (in module core.common.utils) _init_gp_partitions() (core.models.uma.escn_md.eSCNMDBackbone method) _init_logger() (core._cli.Submitit method) _input_data (core.components.calculate.calculate_runner.CalculateRunner attribute) (core.components.calculate.CalculateRunner attribute) _instance (core.common.logger.WandBSingletonLogger attribute) _load_adsorbate() (data.oc.core.Adsorbate method) (data.oc.core.adsorbate.Adsorbate method) _load_check_duplicates() (in module core.modules.normalization._load_utils) _load_computed_structure_entries() (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer static method) _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_elemental_ref_energies() (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer static method) _load_from_config() (in module core.modules.normalization._load_utils) _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) _max_error_threshold (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer attribute) _metadata (core.datasets.base_dataset.BaseDataset property) (core.datasets.base_dataset.Subset property) _MODEL_CKPTS (in module core.calculate.pretrained_mlip) _molecule_id_key (core.components.benchmark.omc_polymorph_reducer.OMCPolymorphReducer attribute) _normalize_properties_by (core.components.calculate.relaxation_runner.RelaxationRunner attribute) (core.components.calculate.RelaxationRunner attribute) (core.components.calculate.singlepoint_runner.SinglePointRunner attribute) _observe() (core.modules.scaling.scale_factor.ScaleFactor method) (core.modules.scaling.ScaleFactor method) _OPTIONAL_KEYS (in module core.datasets.atomic_data) _params_refs (core.modules.exponential_moving_average.ExponentialMovingAverage attribute) _pnorm() (in module core.models.uma.nn.mole) _prefilled_input() (in module core.modules.scaling.fit) _prepare_batches() (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler method) _rate_limit_logging (ocpapi.workflows.retry._wait_check_retry_after attribute) _reduce() (in module core.common.gp_utils) _reduction() (core.modules.loss.DDPLoss method) (core.modules.loss.DDPMTLoss method) _refresh_pbar() (in module ocpapi.workflows.adsorbates) _relax_binding_sites_on_slabs() (in module ocpapi.workflows.adsorbates) _relax_kwargs (core.components.calculate.relaxation_runner.RelaxationRunner attribute) (core.components.calculate.RelaxationRunner attribute) _report_incompat_keys() (in module core.common.utils) _REQUIRED_KEYS (in module core.datasets.atomic_data) _reshard_fsdp() (in module core.units.mlip_unit.mlip_unit) _resolve_scale_factor_submodule() (in module core.common.utils) _run_relaxations_on_slab() (in module ocpapi.workflows.adsorbates) _run_request() (ocpapi.Client method) (ocpapi.client.Client method) (ocpapi.client.client.Client method) _runner_wrapper() (in module core._cli) _save_relaxed_atoms (core.components.calculate.adsorbml_runner.AdsorbMLRunner attribute) (core.components.calculate.adsorption_runner.AdsorptionRunner attribute) (core.components.calculate.relaxation_runner.RelaxationRunner attribute) (core.components.calculate.RelaxationRunner attribute) _save_target_properties (core.components.calculate.relaxation_runner.RelaxationRunner attribute) (core.components.calculate.RelaxationRunner attribute) (core.components.calculate.singlepoint_runner.SinglePointRunner attribute) _set_deterministic_mode() (in module core._cli) _set_seeds() (in module core._cli) _setup_log_record_factory() (in module ocpapi.workflows.adsorbates) _softmax() (in module core.models.uma.nn.mole) _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) _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) _tensor_to_split_partitions() (in module core.common.gp_utils) _train_batch() (in module core.modules.scaling.fit) _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) _validate_charge_and_spin() (core.calculate.ase_calculator.FAIRChemCalculator method) _wait_check_retry_after (class in ocpapi.workflows.retry) _write_adslabs() (data.oc.structure_generator.StructureGenerator method) _z_rot_mat() (in module core.models.uma.common.rotation) A a (core.models.uma.nn.radial.PolynomialEnvelope attribute) a2g (core.calculate.ase_calculator.FAIRChemCalculator attribute) (core.datasets.ase_datasets.AseAtomsDataset attribute) ac_start_idx (core.models.uma.nn.mole.MOLEGlobals attribute) account (core._cli.SlurmConfig attribute) Act (class in core.models.utils.activations) act (core.models.uma.escn_md_block.SpectralAtomwise attribute) (core.models.uma.nn.activation.S2Activation attribute) (core.models.uma.nn.activation.S2Activation_M attribute) (core.models.uma.nn.activation.ScaledSmoothLeakyReLU attribute) (core.models.uma.nn.activation.ScaledSwiGLU attribute) (core.models.uma.nn.activation.SwiGLU attribute) (core.models.utils.activations.Act attribute) act_type (core.models.uma.escn_md.eSCNMDBackbone attribute) (core.models.uma.escn_md_block.Edgewise attribute) action (ocpapi.RateLimitLogging attribute) (ocpapi.workflows.RateLimitLogging attribute) (ocpapi.workflows.retry.RateLimitLogging attribute) activation_checkpoint_chunk_size (core.models.uma.escn_md_block.Edgewise attribute) (core.models.uma.nn.embedding_dev.EdgeDegreeEmbedding attribute) activation_checkpointing (core.units.mlip_unit.api.inference.InferenceSettings attribute) adsorb_atoms() (in module core.components.calculate.recipes.adsorption) adsorb_ml_pipeline() (in module core.components.calculate.recipes.adsorbml) 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 AdsorbMLReducer (class in core.components.benchmark.adsorbml_reducer) AdsorbMLRunner (class in core.components.calculate.adsorbml_runner) 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] adsorption_energy_model (core.components.calculate.adsorbml_runner.AdsorbMLRunner attribute) (core.components.calculate.adsorption_singlepoint_runner.AdsorptionSinglePointRunner attribute) AdsorptionReducer (class in core.components.benchmark.adsorption_reducer) AdsorptionRunner (class in core.components.calculate.adsorption_runner) AdsorptionSinglePointRunner (class in core.components.calculate.adsorption_singlepoint_runner) affine (core.models.uma.nn.layer_norm.EquivariantLayerNormArray attribute) (core.models.uma.nn.layer_norm.EquivariantLayerNormArraySphericalHarmonics attribute) (core.models.uma.nn.layer_norm.EquivariantRMSNormArraySphericalHarmonics attribute) (core.models.uma.nn.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 attribute) affine_weight (core.models.uma.nn.layer_norm.EquivariantDegreeLayerScale attribute) all_batches (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler attribute) all_converged() (in module cattsunami.run_validation.run_validation) all_gather() (in module core.common.distutils) all_reduce() (in module core.common.distutils) ALLOWED_TOP_LEVEL_KEYS (in module core._cli) AllZeroUnitCellError alpha (core.models.uma.nn.activation.SmoothLeakyReLU attribute) always_use_pbc (core.models.uma.escn_md.eSCNMDBackbone attribute) ani1x_transform() (in module core.modules.transforms) api_host (ocpapi.AdsorbateSlabRelaxations attribute) (ocpapi.workflows.adsorbates.AdsorbateSlabRelaxations attribute) (ocpapi.workflows.AdsorbateSlabRelaxations attribute) apply() (core.datasets.atomic_data.AtomicData method) apply_one_tags() (in module core.datasets.ase_datasets) apply_refs() (core.modules.normalization.element_references.ElementReferences method) 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) array_job_id (core._cli.SlurmEnv attribute) array_job_num (core._cli.Metadata attribute) array_task_id (core._cli.SlurmEnv attribute) as_dict_handler() (in module core.components.benchmark.materials_discovery_reducer) ase_relaxation() (in module data.om.omdata.orca.recipes) ase_to_graph() (in module core.components.benchmark.uma_speed_benchmark) AseAtomsDataset (class in core.datasets.ase_datasets) asedb_transform() (in module core.modules.transforms) 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_batch_stats() (core.datasets.atomic_data.AtomicData method) assign_device_for_local_rank() (in module core.common.distutils) atom_refs (core.calculate.pretrained_mlip.HuggingFaceCheckpoint attribute) (core.units.mlip_unit.predict.MLIPPredictUnit attribute) atomic_numbers (core.datasets.atomic_data.AtomicData attribute) ATOMIC_RADII (in module core.datasets.embeddings) (in module core.datasets.embeddings.atomic_radii) AtomicData (class in core.datasets.atomic_data) atomicdata_list_to_batch() (in module core.datasets.atomic_data) 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) autocast_dtype (core.units.mlip_unit.mlip_unit.MLIPEvalUnit attribute) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) autocast_enabled (core.units.mlip_unit.mlip_unit.MLIPEvalUnit attribute) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit 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_models (in module core.calculate.pretrained_mlip) average_distance_within_threshold() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) B b (core.models.uma.nn.radial.PolynomialEnvelope attribute) backbone (core.models.base.HydraModelV2 attribute) BackboneInterface (class in core.models.base) backend (core.common.test_utils.PGConfig attribute) backward() (core.common.gp_utils.CopyToModelParallelRegion static method) (core.common.gp_utils.GatherFromModelParallelRegion static method) (core.common.gp_utils.GatherFromModelParallelRegionSumGrad static method) (core.common.gp_utils.ReduceFromModelParallelRegion static method) (core.common.gp_utils.ScaleBackwardGrad 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) Basis (class in core.models.utils.basis) basis_type (core.models.utils.basis.Basis attribute) batch_size (core.common.data_parallel.StatefulDistributedSampler attribute) batch_to_atomicdata_list() (core.datasets.atomic_data.AtomicData method) benchmark_name (core.components.benchmark.adsorbml_reducer.AdsorbMLReducer attribute) (core.components.benchmark.adsorption_reducer.AdsorptionReducer attribute) (core.components.benchmark.benchmark_reducer.JsonDFReducer attribute) (core.components.benchmark.JsonDFReducer attribute) (core.components.benchmark.nvemd_reducer.NVEMDReducer attribute) BenchmarkReducer (class in core.components.benchmark) (class in core.components.benchmark.benchmark_reducer) bf16 (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) bias (core.models.uma.nn.so3_layers.SO3_Linear attribute) bin_plot() (in module data.odac.force_field.FF_analysis) binned_average() (in module data.odac.force_field.FF_analysis) blocks (core.models.uma.escn_md.eSCNMDBackbone attribute) both_barriered() (in module cattsunami.run_validation.run_validation) both_barrierless() (in module cattsunami.run_validation.run_validation) box_size_warning() (in module core.graph.radius_graph_pbc) BoxGeometry (class in data.oc.utils.geometry) broadcast() (in module core.common.distutils) broadcast_object_list() (in module core.common.distutils) 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.uma.nn.radial.PolynomialEnvelope attribute) CACHE_DIR (in module core._config) calc_energy_from_e_refs() (in module core.components.calculate.recipes.energy) CalcSpherePoints() (in module core.models.uma.common.sampling) CalcSpherePointsRandom() (in module core.models.uma.common.sampling) calculate() (core.calculate.ase_calculator.FAIRChemCalculator method) (core.components.calculate.adsorbml_runner.AdsorbMLRunner method) (core.components.calculate.adsorption_runner.AdsorptionRunner method) (core.components.calculate.adsorption_singlepoint_runner.AdsorptionSinglePointRunner method) (core.components.calculate.calculate_runner.CalculateRunner method) (core.components.calculate.CalculateRunner method) (core.components.calculate.elasticity_runner.ElasticityRunner method) (core.components.calculate.ElasticityRunner method) (core.components.calculate.kappa_runner.KappaRunner method) (core.components.calculate.nve_md_runner.NVEMDRunner method) (core.components.calculate.phonon_runner.MDRPhononRunner method) (core.components.calculate.relaxation_runner.RelaxationRunner method) (core.components.calculate.RelaxationRunner method) (core.components.calculate.singlepoint_runner.SinglePointRunner method) calculate_center_of_mass() (in module data.oc.core.slab) calculate_coordination_of_bulk_atoms() (in module data.oc.core.slab) calculate_elasticity() (in module core.components.calculate.recipes.elastic) calculate_phonon_frequencies() (in module core.components.calculate.recipes.phonons) calculate_surface_k_points() (in module data.oc.utils.vasp) calculate_thermal_properties() (in module core.components.calculate.recipes.phonons) CalculateRunner (class in core.components.calculate) (class in core.components.calculate.calculate_runner) calculator (core.components.calculate.calculate_runner.CalculateRunner property) (core.components.calculate.CalculateRunner property) callbacks (core.components.evaluate.eval_runner.EvalRunner attribute) (core.components.train.train_runner.TrainEvalRunner attribute) canonical_pbc() (in module core.graph.radius_graph_pbc) capture_rotmat_and_wigner_with_make_graph_callable() (in module core.models.uma.common.rotation_cuda_graph) cattsunami module cattsunami.core module cattsunami.core.autoframe module cattsunami.core.reaction module cattsunami.databases module cattsunami.run_validation.run_validation module cell (core.datasets.atomic_data.AtomicData attribute) (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.datasets.atomic_data.AtomicData attribute) centering (core.models.uma.nn.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 attribute) cg_change_mat() (in module core.models.utils.irreps) change_path_for_pypi() (in module core.scripts.download_large_files) charge (core.datasets.atomic_data.AtomicData attribute) charge_embedding (core.models.uma.escn_md.eSCNMDBackbone attribute) CHARGE_RANGE (in module core.units.mlip_unit.api.inference) check_state() (core.calculate.ase_calculator.FAIRChemCalculator method) checkpoint() (core._cli.Submitit method) checkpoint_callback (core.components.train.train_runner.TrainEvalRunner attribute) checkpoint_dir (core._cli.Metadata attribute) (core.components.train.train_runner.TrainCheckpointCallback attribute) CHECKPOINT_DIR_NAME (in module core._cli) checkpoint_every_n_steps (core.components.train.train_runner.TrainCheckpointCallback attribute) Checkpointable (class in core.components.train.train_runner) checkpoints (core.calculate.pretrained_mlip.PretrainedModels attribute) chem_err() (in module data.odac.force_field.FF_analysis) chg_spin_emb_type (core.models.uma.escn_md.eSCNMDBackbone attribute) ChgSpinEmbedding (class in core.models.uma.nn.embedding_dev) cleanup() (in module core.common.distutils) (in module core.scripts.download_data) cleanup_gp() (in module core.common.gp_utils) clear_cache() (in module core._config) Client (class in ocpapi) (class in ocpapi.client) (class in ocpapi.client.client) clip_grad_norm (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) clone() (core.datasets.atomic_data.AtomicData method) cluster_name (core._cli.Metadata attribute) coeff (core.models.uma.nn.radial.GaussianSmearing attribute) (core.models.utils.basis.GaussianSmearing attribute) coefficient (core.modules.loss.DDPMTLoss attribute) coefficient_idx() (core.models.uma.common.so3.CoefficientMapping method) CoefficientMapping (class in core.models.uma.common.so3) collate_predictions() (in module core.units.mlip_unit.predict) collected_params (core.modules.exponential_moving_average.ExponentialMovingAverage attribute) commit (core._cli.Metadata attribute) common_transform() (in module core.modules.transforms) compile (core.units.mlip_unit.api.inference.InferenceSettings attribute) 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.uma.common.so3.CoefficientMapping method) compose_tensor() (in module core.models.uma.escn_md) compute_hybrid_success() (in module adsorbml.scripts.dense_eval) compute_loss() (in module core.units.mlip_unit.mlip_unit) compute_metrics() (core.components.benchmark.adsorbml_reducer.AdsorbMLReducer method) (core.components.benchmark.adsorption_reducer.AdsorptionReducer method) (core.components.benchmark.benchmark_reducer.BenchmarkReducer method) (core.components.benchmark.benchmark_reducer.JsonDFReducer method) (core.components.benchmark.BenchmarkReducer method) (core.components.benchmark.JsonDFReducer method) (core.components.benchmark.kappa_reducer.Kappa103Reducer method) (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer method) (core.components.benchmark.nvemd_reducer.NVEMDReducer method) (core.components.benchmark.omc_polymorph_reducer.OMCPolymorphReducer method) (in module core.units.mlip_unit.mlip_unit) compute_neighbors() (in module core.graph.radius_graph_pbc) compute_references() (core.modules.normalization.element_references.ElementReferences static method) 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) ConcatDataset (class in core.datasets.mt_concat_dataset) conditional_grad() (in module core.common.utils) config (core._cli.Submitit attribute) (core.common.logger.Logger attribute) (core.datasets.base_dataset.BaseDataset attribute) (core.datasets.base_dataset.Subset attribute) (core.modules.scheduler.LRScheduler attribute) (core.modules.transforms.DataTransforms attribute) CONFIG_FILE_NAME (in module core._cli) 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) config_path (core._cli.Metadata 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) construct_bond_matrix() (in module core.components.calculate.recipes.local_env) construct_mapping() (core.common.utils.UniqueKeyLoader method) contiguous() (core.datasets.atomic_data.AtomicData method) CONTINUOUS_EMBEDDINGS (in module core.datasets.embeddings) (in module core.datasets.embeddings.continuous_embeddings) converged_oszicar() (in module adsorbml.scripts.utils) convert_fine_tune_checkpoint() (in module core.scripts.convert_hydra_to_release) convert_model_to_MOLE_model() (in module core.models.uma.nn.mole_utils) convert_train_checkpoint_to_inference_checkpoint() (in module core.units.mlip_unit.mlip_unit) 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._config module core.calculate module core.calculate.ase_calculator module core.calculate.pretrained_mlip module core.common module core.common.data_parallel module core.common.distutils module core.common.gp_utils module core.common.logger module core.common.profiler_utils module core.common.registry module core.common.test_utils module core.common.tutorial_utils module core.common.typing module core.common.utils module core.components.benchmark module core.components.benchmark.adsorbml_reducer module core.components.benchmark.adsorption_reducer module core.components.benchmark.benchmark_reducer module core.components.benchmark.kappa_reducer module core.components.benchmark.materials_discovery_reducer module core.components.benchmark.nvemd_reducer module core.components.benchmark.omc_polymorph_reducer module core.components.benchmark.uma_speed_benchmark module core.components.calculate module core.components.calculate.adsorbml_runner module core.components.calculate.adsorption_runner module core.components.calculate.adsorption_singlepoint_runner module core.components.calculate.calculate_runner module core.components.calculate.elasticity_runner module core.components.calculate.kappa_runner module core.components.calculate.nve_md_runner module core.components.calculate.pairwise_ct_runner module core.components.calculate.phonon_runner module core.components.calculate.recipes module core.components.calculate.recipes.adsorbml module core.components.calculate.recipes.adsorption module core.components.calculate.recipes.elastic module core.components.calculate.recipes.energy module core.components.calculate.recipes.local_env module core.components.calculate.recipes.phonons module core.components.calculate.recipes.relax module core.components.calculate.recipes.thermal_conductivity module core.components.calculate.recipes.utils module core.components.calculate.relaxation_runner module core.components.calculate.singlepoint_runner module core.components.common.dataloader_builder module core.components.common.flops_profile module core.components.common.load_dataframe module core.components.evaluate.eval_runner module core.components.reducer module core.components.runner module core.components.train.train_runner module core.components.utils module core.datasets module core.datasets._utils module core.datasets.ase_datasets module core.datasets.atomic_data module core.datasets.base_dataset module core.datasets.collaters.mt_collater module core.datasets.collaters.simple_collater 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.mt_concat_dataset module core.datasets.samplers.max_atom_distributed_sampler module core.datasets.target_metadata_guesser module core.graph.compute module core.graph.radius_graph_pbc module core.models module core.models.base module core.models.esen.nn.rank2 module core.models.uma module core.models.uma.common module core.models.uma.common.rotation module core.models.uma.common.rotation_cuda_graph module core.models.uma.common.sampling module core.models.uma.common.so3 module core.models.uma.escn_md module core.models.uma.escn_md_block module core.models.uma.escn_moe module core.models.uma.nn module core.models.uma.nn.activation module core.models.uma.nn.dropout module core.models.uma.nn.embedding_dev module core.models.uma.nn.layer_norm module core.models.uma.nn.mole module core.models.uma.nn.mole_utils module core.models.uma.nn.radial module core.models.uma.nn.so2_layers module core.models.uma.nn.so3_layers module core.models.utils module core.models.utils.activations module core.models.utils.basis module core.models.utils.irreps 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.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.make_challenge_submission_file module core.scripts.make_lmdb_sizes module core.scripts.make_submission_file module core.scripts.migrate_checkpoint module core.scripts.migrate_imports module core.scripts.preprocess_ef module core.scripts.preprocess_relaxed module core.scripts.uncompress module core.units module core.units.mlip_unit module core.units.mlip_unit._metrics module core.units.mlip_unit.api module core.units.mlip_unit.api.inference module core.units.mlip_unit.mlip_unit module core.units.mlip_unit.predict module core.units.mlip_unit.utils module cosine_lr_scheduler_fn (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) cosine_similarity() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) CosineLRLambda (class in core.modules.scheduler) count (in module data.odac.promising_mof.promising_mof_energies.energy) count_pairs() (in module core.components.calculate.pairwise_ct_runner) count_scf() (in module adsorbml.scripts.utils) CPU (core._cli.DeviceType attribute) cpu() (core.datasets.atomic_data.AtomicData method) cpus_per_task (core._cli.SlurmConfig attribute) create_concat_dataset() (in module core.datasets.mt_concat_dataset) create_dataset() (in module core.datasets) (in module core.datasets.base_dataset) create_element_references() (in module core.modules.normalization.element_references) create_interface_on_sites() (data.oc.core.interface_config.InterfaceConfig method) (data.oc.core.InterfaceConfig method) create_masks() (in module core.models.uma.common.rotation_cuda_graph) create_normalizer() (in module core.modules.normalization.normalizer) create_packmol_atoms() (data.oc.core.interface_config.InterfaceConfig method) (data.oc.core.InterfaceConfig method) cs_emb_grad (core.models.uma.escn_md.eSCNMDBackbone attribute) csd_embedding() (core.models.uma.escn_md.eSCNMDBackbone method) CUDA (core._cli.DeviceType attribute) cuda() (core.datasets.atomic_data.AtomicData method) cumsum() (core.datasets.mt_concat_dataset.ConcatDataset static method) cumulative_sizes (core.datasets.mt_concat_dataset.ConcatDataset attribute) CURRENT_DEVICE_TYPE_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.uma.escn_md.eSCNMDBackbone attribute) (core.models.uma.escn_md_block.Edgewise attribute) (core.models.uma.nn.embedding_dev.EdgeDegreeEmbedding attribute) D 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 data_list_collater() (core.datasets.collaters.mt_collater.MTCollater method) (in module core.datasets) (in module core.datasets.collaters.simple_collater) dataloader (core.components.evaluate.eval_runner.EvalRunner attribute) dataset (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler attribute) dataset_cfg (core.components.calculate.pairwise_ct_runner.PairwiseCountRunner attribute) dataset_emb_dict (core.models.uma.nn.embedding_dev.DatasetEmbedding attribute) dataset_emb_grad (core.models.uma.escn_md.eSCNMDBackbone attribute) dataset_list (core.models.uma.escn_md.eSCNMDBackbone attribute) dataset_name_to_exp (core.models.uma.escn_moe.DatasetSpecificMoEWrapper attribute) dataset_names (core.datasets.mt_concat_dataset.ConcatDataset attribute) (core.models.uma.escn_moe.DatasetSpecificMoEWrapper attribute) (core.models.uma.escn_moe.DatasetSpecificSingleHeadWrapper attribute) dataset_task_map (core.datasets.collaters.mt_collater.MTCollater attribute) dataset_to_tasks (core.units.mlip_unit.predict.MLIPPredictUnit attribute) DatasetEmbedding (class in core.models.uma.nn.embedding_dev) datasets (core.datasets.mt_concat_dataset.ConcatDataset attribute) (core.units.mlip_unit.mlip_unit.Task attribute) (core.units.mlip_unit.predict.MLIPPredictUnit property) DatasetSpecificMoEWrapper (class in core.models.uma.escn_moe) DatasetSpecificSingleHeadWrapper (class in core.models.uma.escn_moe) DataTransforms (class in core.modules.transforms) DDP (core.units.mlip_unit.mlip_unit.TrainStrategy attribute) DDPLoss (class in core.modules.loss) DDPMTLoss (class in core.modules.loss) debug (core._cli.JobConfig attribute) debug_checksums_save_path (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) debug_log_entry_exit() (in module core.common.utils) decay (core.modules.exponential_moving_average.ExponentialMovingAverage 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_CHARGE (in module core.units.mlip_unit.api.inference) DEFAULT_CLIENT (in module ocpapi.workflows.adsorbates) DEFAULT_ENV_VARS (in module core.common.utils) DEFAULT_SPIN (in module core.units.mlip_unit.api.inference) DEFAULT_SPIN_OMOL (in module core.units.mlip_unit.api.inference) DELETE (ocpapi.Lifetime attribute) (ocpapi.workflows.adsorbates.Lifetime attribute) (ocpapi.workflows.Lifetime attribute) delete_adsorbate_slab_relaxations() (ocpapi.Client method) (ocpapi.client.Client method) (ocpapi.client.client.Client method) denorm() (core.modules.normalization.normalizer.Normalizer method) 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) detect_anomaly() (in module core.components.calculate.recipes.adsorbml) DetectTrajAnomaly (class in data.oc.utils) (class in data.oc.utils.flag_anomaly) deterministic (core._cli.JobConfig attribute) device (core.common.data_parallel.BalancedBatchSampler attribute) (core.components.benchmark.uma_speed_benchmark.InferenceBenchRunner attribute) (core.models.base.HydraModel attribute) (core.models.base.HydraModelV2 attribute) (core.units.mlip_unit.predict.MLIPPredictUnit attribute) device_type (core._cli.JobConfig attribute) DeviceType (class in core._cli) dim (core.units.mlip_unit.mlip_unit.OutputSpec attribute) direct_forces (core.models.uma.escn_md.eSCNMDBackbone attribute) (core.units.mlip_unit.predict.MLIPPredictUnit property) disabled (core.common.data_parallel.BalancedBatchSampler attribute) displacement (core.components.calculate.kappa_runner.KappaRunner attribute) (core.components.calculate.phonon_runner.MDRPhononRunner attribute) DISSOCIATION_REACTION_DB_PATH (in module cattsunami.databases) distance_function (core.models.uma.escn_md.eSCNMDBackbone attribute) distance_point_plane() (data.oc.utils.geometry.Geometry static method) distributed_init_method (core._cli.SchedulerConfig attribute) DISTRIBUTED_PORT (in module core.common.distutils) DistributedInitMethod (class in core._cli) 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) 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) dp_world_size (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) drop (core.models.uma.nn.dropout.EquivariantDropout attribute) (core.models.uma.nn.dropout.EquivariantDropoutArraySphericalHarmonics attribute) drop_graph (core.models.uma.nn.dropout.EquivariantDropoutArraySphericalHarmonics attribute) drop_last (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler attribute) drop_path() (in module core.models.uma.nn.dropout) drop_prob (core.models.uma.nn.dropout.DropPath attribute) (core.models.uma.nn.dropout.EquivariantDropout attribute) (core.models.uma.nn.dropout.EquivariantDropoutArraySphericalHarmonics attribute) (core.models.uma.nn.dropout.EquivariantScalarsDropout attribute) (core.models.uma.nn.dropout.GraphDropPath attribute) DropPath (class in core.models.uma.nn.dropout) ds_name (core.components.calculate.pairwise_ct_runner.PairwiseCountRunner attribute) dtype (core.units.mlip_unit.mlip_unit.OutputSpec attribute) E edge_channels (core.models.uma.escn_md.eSCNMDBackbone attribute) edge_channels_list (core.models.uma.escn_md.eSCNMDBackbone attribute) (core.models.uma.escn_md_block.Edgewise attribute) (core.models.uma.nn.embedding_dev.EdgeDegreeEmbedding attribute) (core.models.uma.nn.so2_layers.SO2_Linear attribute) edge_degree_embedding (core.models.uma.escn_md.eSCNMDBackbone attribute) edge_index (core.datasets.atomic_data.AtomicData attribute) edge_rot_and_wigner_graph_capture_region() (in module core.models.uma.common.rotation_cuda_graph) edge_split_sizes (core.models.uma.nn.so2_layers.SO2_Convolution attribute) edge_wise (core.models.uma.escn_md_block.eSCNMD_Block attribute) EdgeDegreeEmbedding (class in core.models.uma.nn.embedding_dev) Edgewise (class in core.models.uma.escn_md_block) ElasticityRunner (class in core.components.calculate) (class in core.components.calculate.elasticity_runner) element_references (core.units.mlip_unit.mlip_unit.Task attribute) ElementReferences (class in core.modules.normalization.element_references) elements (ocpapi.Bulk attribute) (ocpapi.client.Bulk attribute) (ocpapi.client.models.Bulk attribute) ema_decay (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) ema_model (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) ema_state_dict (core.units.mlip_unit.api.inference.MLIPInferenceCheckpoint attribute) embedding_size (core.models.uma.nn.embedding_dev.DatasetEmbedding attribute) embedding_target (core.models.uma.nn.embedding_dev.ChgSpinEmbedding attribute) embedding_type (core.models.uma.nn.embedding_dev.ChgSpinEmbedding attribute) energy (ocpapi.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.models.AdsorbateSlabRelaxationResult attribute) energy_block (core.models.uma.escn_md.Linear_Energy_Head attribute) (core.models.uma.escn_md.MLP_EFS_Head attribute) (core.models.uma.escn_md.MLP_Energy_Head attribute) energy_forces_within_threshold() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) energy_trajectory (ocpapi.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.models.AdsorbateSlabRelaxationResult attribute) energy_within_threshold() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) enforce_max_neighbors_strictly (core.models.uma.escn_md.eSCNMDBackbone attribute) ensure_div() (in module core.common.gp_utils) ensure_fitted() (in module core.modules.scaling.util) ensure_tensor() (in module core.modules.transforms) enumerate_surfaces_for_saving() (in module data.oc.scripts.precompute_sample_structures) envelope (core.models.uma.escn_md_block.Edgewise attribute) (core.models.uma.nn.embedding_dev.EdgeDegreeEmbedding attribute) ephemeral (ocpapi.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.client.AdsorbateSlabRelaxationsRequest attribute) (ocpapi.client.models.AdsorbateSlabRelaxationsRequest attribute) epoch (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler attribute) eps (core.models.uma.nn.layer_norm.EquivariantLayerNormArray attribute) (core.models.uma.nn.layer_norm.EquivariantLayerNormArraySphericalHarmonics attribute) (core.models.uma.nn.layer_norm.EquivariantRMSNormArraySphericalHarmonics attribute) (core.models.uma.nn.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 attribute) EquivariantDegreeLayerScale (class in core.models.uma.nn.layer_norm) EquivariantDropout (class in core.models.uma.nn.dropout) EquivariantDropoutArraySphericalHarmonics (class in core.models.uma.nn.dropout) EquivariantLayerNormArray (class in core.models.uma.nn.layer_norm) EquivariantLayerNormArraySphericalHarmonics (class in core.models.uma.nn.layer_norm) EquivariantRMSNormArraySphericalHarmonics (class in core.models.uma.nn.layer_norm) EquivariantRMSNormArraySphericalHarmonicsV2 (class in core.models.uma.nn.layer_norm) EquivariantScalarsDropout (class in core.models.uma.nn.dropout) eSCNMD_Block (class in core.models.uma.escn_md_block) ESCNMD_DEFAULT_EDGE_CHUNK_SIZE (in module core.models.uma.escn_md) eSCNMDBackbone (class in core.models.uma.escn_md) eSCNMDMoeBackbone (class in core.models.uma.escn_moe) euler_from_edge_rot_mat() (in module core.models.uma.common.rotation_cuda_graph) eulers_to_wigner() (in module core.models.uma.common.rotation_cuda_graph) ev2kJ (in module core.components.benchmark.omc_polymorph_reducer) eVA3_to_GPa (in module core.components.calculate.elasticity_runner) eval() (core.modules.evaluator.Evaluator method) eval_dataloader (core.components.train.train_runner.TrainEvalRunner attribute) eval_on_free_atoms (core.units.mlip_unit.mlip_unit.Task attribute) eval_step() (core.units.mlip_unit.mlip_unit.MLIPEvalUnit method) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit method) eval_unit (core.components.evaluate.eval_runner.EvalRunner attribute) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) EvalRunner (class in core.components.evaluate.eval_runner) evaluate_every_n_steps (core.components.train.train_runner.TrainEvalRunner attribute) evaluate_total_energy (core.components.calculate.adsorption_singlepoint_runner.AdsorptionSinglePointRunner attribute) Evaluator (class in core.modules.evaluator) exclude_keys (core.datasets.collaters.mt_collater.MTCollater attribute) expert_mixing_coefficients (core.models.uma.nn.mole.MOLEGlobals attribute) ExponentialMovingAverage (class in core.modules.exponential_moving_average) extensions (in module core.scripts.migrate_imports) external_graph_gen (core.units.mlip_unit.api.inference.InferenceSettings attribute) extra_m0_output_channels (core.models.uma.nn.so2_layers.SO2_Convolution attribute) extra_repr() (core.models.uma.nn.activation.ScaledSiLU method) (core.models.uma.nn.activation.ScaledSmoothLeakyReLU method) (core.models.uma.nn.activation.SmoothLeakyReLU method) (core.models.uma.nn.dropout.DropPath method) (core.models.uma.nn.dropout.EquivariantDropoutArraySphericalHarmonics method) (core.models.uma.nn.dropout.EquivariantScalarsDropout method) (core.models.uma.nn.dropout.GraphDropPath 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_cpp_found (in module core.models.uma.nn.mole), [1] (in module core.models.uma.nn.mole_utils), [1] fairchem_root() (in module core.scripts.download_large_files) FAIRChemCalculator (class in core.calculate.ase_calculator) fc (core.models.uma.nn.so2_layers.SO2_m_Conv attribute) fc_m0 (core.models.uma.nn.so2_layers.SO2_Convolution attribute) (core.models.uma.nn.so2_layers.SO2_Linear attribute) ff_type (core.models.uma.escn_md.eSCNMDBackbone attribute) FILE (core._cli.DistributedInitMethod attribute) FILE_GROUPS (in module core.scripts.download_large_files) filename (core.calculate.pretrained_mlip.HuggingFaceCheckpoint attribute) filter() (core.common.utils.SeverityLevelBetween method) filter_kwargs() (core.modules.scheduler.LRScheduler method) filter_ml_data() (in module adsorbml.scripts.dense_eval) filter_sort_select_adslabs() (in module core.components.calculate.recipes.adsorbml) 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_class() (core.scripts.migrate_checkpoint.RenameUnpickler method) find_new_module_name() (in module core.scripts.migrate_checkpoint) find_surface_atoms_by_height() (in module data.oc.core.slab) find_surface_atoms_with_voronoi_given_height() (in module data.oc.core.slab) finetune_model_full_config (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit 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) fixed (core.datasets.atomic_data.AtomicData attribute) flip_struct() (in module data.oc.core.slab) (in module data.oc.scripts.precompute_sample_structures) fmax (core.components.calculate.adsorbml_runner.AdsorbMLRunner attribute) (core.components.calculate.adsorption_runner.AdsorptionRunner attribute) forces (ocpapi.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.AdsorbateSlabRelaxationResult attribute) (ocpapi.client.models.AdsorbateSlabRelaxationResult attribute) forcesx_mae() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) forcesx_mse() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) forcesy_mae() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) forcesy_mse() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) forcesz_mae() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) forcesz_mse() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) 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.GatherFromModelParallelRegionSumGrad static method) (core.common.gp_utils.ReduceFromModelParallelRegion static method) (core.common.gp_utils.ScaleBackwardGrad 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.base.HydraModelV2 method) (core.models.uma.escn_md.eSCNMDBackbone method) (core.models.uma.escn_md.Linear_Energy_Head method) (core.models.uma.escn_md.Linear_Force_Head method) (core.models.uma.escn_md.MLP_EFS_Head method) (core.models.uma.escn_md.MLP_Energy_Head method) (core.models.uma.escn_md.MLP_Stress_Head method) (core.models.uma.escn_md_block.Edgewise method) (core.models.uma.escn_md_block.eSCNMD_Block method) (core.models.uma.escn_md_block.GridAtomwise method) (core.models.uma.escn_md_block.SpectralAtomwise method) (core.models.uma.escn_moe.DatasetSpecificMoEWrapper method) (core.models.uma.escn_moe.DatasetSpecificSingleHeadWrapper method) (core.models.uma.nn.activation.GateActivation method) (core.models.uma.nn.activation.S2Activation method) (core.models.uma.nn.activation.S2Activation_M method) (core.models.uma.nn.activation.ScaledSigmoid method) (core.models.uma.nn.activation.ScaledSiLU method) (core.models.uma.nn.activation.ScaledSmoothLeakyReLU method) (core.models.uma.nn.activation.ScaledSwiGLU method) (core.models.uma.nn.activation.SeparableS2Activation method) (core.models.uma.nn.activation.SeparableS2Activation_M method) (core.models.uma.nn.activation.SmoothLeakyReLU method) (core.models.uma.nn.activation.SwiGLU method) (core.models.uma.nn.dropout.DropPath method) (core.models.uma.nn.dropout.EquivariantDropout method) (core.models.uma.nn.dropout.EquivariantDropoutArraySphericalHarmonics method) (core.models.uma.nn.dropout.EquivariantScalarsDropout method) (core.models.uma.nn.dropout.GraphDropPath method) (core.models.uma.nn.embedding_dev.ChgSpinEmbedding method) (core.models.uma.nn.embedding_dev.DatasetEmbedding method) (core.models.uma.nn.embedding_dev.EdgeDegreeEmbedding method) (core.models.uma.nn.layer_norm.EquivariantDegreeLayerScale method) (core.models.uma.nn.layer_norm.EquivariantLayerNormArray method) (core.models.uma.nn.layer_norm.EquivariantLayerNormArraySphericalHarmonics method) (core.models.uma.nn.layer_norm.EquivariantRMSNormArraySphericalHarmonics method) (core.models.uma.nn.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 method) (core.models.uma.nn.mole.MOLE method) (core.models.uma.nn.mole.MOLEDGL method) (core.models.uma.nn.radial.GaussianSmearing method) (core.models.uma.nn.radial.PolynomialEnvelope method) (core.models.uma.nn.radial.RadialMLP method) (core.models.uma.nn.so2_layers.SO2_Convolution method) (core.models.uma.nn.so2_layers.SO2_Linear method) (core.models.uma.nn.so2_layers.SO2_m_Conv method) (core.models.uma.nn.so3_layers.SO3_Linear 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.DDPMTLoss 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_chunk() (core.models.uma.escn_md_block.Edgewise method) (core.models.uma.nn.embedding_dev.EdgeDegreeEmbedding method) FourierSmearing (class in core.models.utils.basis) freq_filter (core.models.utils.basis.FourierSmearing attribute) (core.models.utils.basis.SINESmearing attribute) from_ase() (core.datasets.atomic_data.AtomicData class method) 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_dict() (core.datasets.atomic_data.AtomicData class method) from_grid() (core.models.uma.common.so3.SO3_Grid method) from_model_checkpoint() (core.calculate.ase_calculator.FAIRChemCalculator class method) from_precomputed_slabs_pkl() (data.oc.core.Slab class method) (data.oc.core.slab.Slab class method) FSDP (core.units.mlip_unit.mlip_unit.TrainStrategy attribute) G gate_act (core.models.uma.nn.activation.GateActivation attribute) GateActivation (class in core.models.uma.nn.activation) gather_from_model_parallel_region() (in module core.common.gp_utils) gather_from_model_parallel_region_sum_grad() (in module core.common.gp_utils) gather_objects() (in module core.common.distutils) GatherFromModelParallelRegion (class in core.common.gp_utils) GatherFromModelParallelRegionSumGrad (class in core.common.gp_utils) gaussian() (in module core.models.uma.nn.radial) GaussianSmearing (class in core.models.uma.nn.radial) (class in core.models.utils.basis) generate_graph() (in module core.graph.compute) generate_traces (core.components.benchmark.uma_speed_benchmark.InferenceBenchRunner attribute) Geometry (class in data.oc.utils.geometry) get() (core.common.registry.Registry class method) (core.datasets.atomic_data.AtomicData 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_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_batch_stats() (core.datasets.atomic_data.AtomicData method) get_batches() (in module core.datasets.samplers.max_atom_distributed_sampler) 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_canonical_config() (in module core._cli) get_checkpoint_format() (in module core.common.utils) get_class() (core.common.registry.Registry class method) get_commit_hash() (in module core.common.utils) get_commit_hash_for_repo() (in module core.common.utils) get_composition_charge_spin_dataset() (core.units.mlip_unit.predict.MLIPPredictUnit method) get_counts() (in module core.graph.radius_graph_pbc) 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() (in module core.components.common.dataloader_builder) get_dataset_class() (core.common.registry.Registry class method) get_dataset_to_tasks_map() (in module core.units.mlip_unit.predict) get_deep() (in module core.common.utils) 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_example() (core.datasets.atomic_data.AtomicData method) get_fcc_carbon_xtal() (in module core.components.benchmark.uma_speed_benchmark) 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_finetune_model_config() (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit method) get_flops_profile() (in module core.components.common.flops_profile) get_from_grid_mat() (core.models.uma.common.so3.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_hydra_config_from_yaml() (in module core._cli) get_init_method() (in module core.common.distutils) 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_isolated_atomic_energies() (in module core.calculate.pretrained_mlip) get_kappa103_data_list() (in module core.components.calculate.kappa_runner) get_l_to_all_m_expand_index() (in module core.models.uma.nn.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.modules.scheduler.LRScheduler method) get_max_neighbors_mask() (in module core.graph.radius_graph_pbc) get_mdr_phonon_data_list() (in module core.components.calculate.phonon_runner) get_metadata() (core.datasets.ase_datasets.AseAtomsDataset method) (core.datasets.base_dataset.BaseDataset method) (core.datasets.base_dataset.Subset method) (core.datasets.mt_concat_dataset.ConcatDataset 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_metrics_fn() (in module core.units.mlip_unit._metrics) 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_most_recent_viable_checkpoint_path() (in module core.components.train.train_runner) get_neb_frames() (cattsunami.core.autoframe.AutoFrameDesorption method) (cattsunami.core.autoframe.AutoFrameDissociation method) (cattsunami.core.autoframe.AutoFrameTransfer method) get_neighbors_pymatgen() (in module core.datasets.atomic_data) get_normalization_layer() (in module core.models.uma.nn.layer_norm) get_nve_md_data() (in module core.components.calculate.nve_md_runner) get_output_mask() (in module core.units.mlip_unit.mlip_unit) get_output_masks() (in module core.units.mlip_unit.mlip_unit) get_parser() (in module core.scripts.gif_maker_parallelized) (in module core.scripts.preprocess_ef) (in module core.scripts.uncompress) get_pbc_distances() (in module core.graph.compute) get_phonopy_object() (in module core.components.calculate.recipes.phonons) get_predict_unit() (in module core.calculate.pretrained_mlip) get_product2_idx() (in module cattsunami.core.autoframe) get_profile_schedule() (in module core.common.profiler_utils) get_property_dict_from_atoms() (in module core.components.calculate.recipes.utils) get_property_from_atoms() (in module core.components.calculate.recipes.utils) get_qps() (in module core.components.benchmark.uma_speed_benchmark) 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.AseReadDataset method) (core.datasets.ase_datasets.AseReadMultiStructureDataset 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_rotmat_and_wigner() (core.models.uma.common.rotation_cuda_graph.RotMatWignerCudaGraph 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_subdirectories_sorted_by_time() (in module core.common.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_te_drift() (in module core.components.benchmark.nvemd_reducer) get_thermo() (in module core.components.calculate.nve_md_runner) get_timestamp_uid() (in module core.common.utils) get_to_grid_mat() (core.models.uma.common.so3.SO3_Grid method) get_trainer_class() (core.common.registry.Registry class method) get_weight_table() (in module core.common.utils) get_world_size() (in module core.common.distutils) glob_pattern (core.components.benchmark.benchmark_reducer.BenchmarkReducer property) (core.components.benchmark.BenchmarkReducer property) global_mole_tensors (core.models.uma.escn_moe.DatasetSpecificMoEWrapper attribute) (core.models.uma.nn.mole.MOLE attribute) (core.models.uma.nn.mole.MOLEDGL attribute) gp_group_size (core.common.test_utils.PGConfig attribute) graph_capture_count (core.models.uma.common.rotation_cuda_graph.RotMatWignerCudaGraph attribute) graph_mod (core.models.uma.common.rotation_cuda_graph.RotMatWignerCudaGraph attribute) graph_parallel_group_size (core._cli.JobConfig attribute) GraphDropPath (class in core.models.uma.nn.dropout) grid_mlp (core.models.uma.escn_md_block.GridAtomwise attribute) grid_resolution (core.models.uma.escn_md.eSCNMDBackbone attribute) GridAtomwise (class in core.models.uma.escn_md_block) guess_inference_settings() (in module core.units.mlip_unit.api.inference) guess_property_metadata() (in module core.datasets.target_metadata_guesser) guess_target_metadata() (in module core.datasets.target_metadata_guesser) H 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) head (core.models.uma.escn_moe.DatasetSpecificMoEWrapper attribute) (core.models.uma.escn_moe.DatasetSpecificSingleHeadWrapper attribute) HeadInterface (class in core.models.base) hidden_channels (core.models.uma.escn_md.eSCNMDBackbone attribute) (core.models.uma.escn_md.MLP_EFS_Head attribute) (core.models.uma.escn_md.MLP_Energy_Head attribute) (core.models.uma.escn_md.MLP_Stress_Head attribute) (core.models.uma.escn_md_block.Edgewise attribute) (core.models.uma.escn_md_block.eSCNMD_Block attribute) (core.models.uma.escn_md_block.GridAtomwise attribute) (core.models.uma.escn_md_block.SpectralAtomwise attribute) host (ocpapi.Client property) (ocpapi.client.Client property) (ocpapi.client.client.Client property) HuggingFaceCheckpoint (class in core.calculate.pretrained_mlip) HydraModel (class in core.models.base) HydraModelV2 (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) implemented_properties (core.calculate.ase_calculator.FAIRChemCalculator attribute) in_channels (core.models.uma.nn.activation.ScaledSwiGLU attribute) (core.models.uma.nn.activation.SwiGLU attribute) in_features (core.models.uma.nn.mole.MOLE attribute) (core.models.uma.nn.mole.MOLEDGL attribute) (core.models.uma.nn.so3_layers.SO3_Linear 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) index_name (core.components.benchmark.adsorbml_reducer.AdsorbMLReducer attribute) (core.components.benchmark.adsorption_reducer.AdsorptionReducer attribute) (core.components.benchmark.benchmark_reducer.JsonDFReducer attribute) (core.components.benchmark.JsonDFReducer attribute) index_select() (core.datasets.atomic_data.AtomicData method) IndexFn (in module core.modules.scaling.scale_factor) IndexType (in module core.datasets.atomic_data) indices (core.datasets.base_dataset.BaseDataset property) (core.datasets.base_dataset.Subset attribute) inference_mode (core.units.mlip_unit.predict.MLIPPredictUnit attribute) inference_settings (core.components.benchmark.uma_speed_benchmark.InferenceBenchRunner attribute) inference_settings_default() (in module core.units.mlip_unit.api.inference) inference_settings_traineval() (in module core.units.mlip_unit.api.inference) inference_settings_turbo() (in module core.units.mlip_unit.api.inference) InferenceBenchRunner (class in core.components.benchmark.uma_speed_benchmark) InferenceSettings (class in core.units.mlip_unit.api.inference) infile (in module data.odac.force_field.FF_analysis) init_atoms (data.oc.utils.DetectTrajAnomaly attribute) (data.oc.utils.flag_anomaly.DetectTrajAnomaly attribute) init_edge_rot_mat() (in module core.models.uma.common.rotation) init_edge_rot_mat_cuda_graph() (in module core.models.uma.common.rotation_cuda_graph) init_env_rank_and_launch_test() (in module core.common.test_utils) init_linear() (in module core.models.uma.nn.mole) 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_wandb() (core.common.logger.WandBSingletonLogger class method) initialize_() (core.modules.scaling.scale_factor.ScaleFactor method) (core.modules.scaling.ScaleFactor method) initialize_finetuning_model() (in module core.units.mlip_unit.mlip_unit) initialized() (core.common.logger.WandBSingletonLogger class method) (in module core.common.distutils) (in module core.common.gp_utils) inplace (core.models.uma.nn.activation.ScaledSiLU attribute) input_data (core.components.calculate.calculate_runner.CalculateRunner property) (core.components.calculate.CalculateRunner property) input_folder (in module data.oc.experimental.get_energies) interaction() (core.common.test_utils.ForkedPdb method) InterfaceConfig (class in data.oc.core) (class in data.oc.core.interface_config) internal_graph_gen_version (core.units.mlip_unit.api.inference.InferenceSettings attribute) internal_weights (core.models.uma.nn.so2_layers.SO2_Convolution attribute) (core.models.uma.nn.so2_layers.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) interval_intersection() (in module core.models.uma.nn.mole) 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) irreps (core.models.uma.nn.dropout.EquivariantDropout attribute) (core.models.uma.nn.dropout.EquivariantScalarsDropout attribute) irreps_sum() (in module core.models.utils.irreps) 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_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 job_config (core.components.benchmark.benchmark_reducer.BenchmarkReducer attribute) (core.components.benchmark.BenchmarkReducer attribute) (core.components.benchmark.nvemd_reducer.NVEMDReducer attribute) (core.components.benchmark.uma_speed_benchmark.InferenceBenchRunner attribute) (core.components.calculate.calculate_runner.CalculateRunner attribute) (core.components.calculate.CalculateRunner attribute) (core.components.evaluate.eval_runner.EvalRunner attribute) (core.components.reducer.Reducer attribute), [1] (core.components.runner.Runner attribute), [1] (core.components.train.train_runner.TrainEvalRunner attribute) (core.units.mlip_unit.mlip_unit.MLIPEvalUnit attribute) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) job_id (core._cli.SlurmEnv attribute) JobConfig (class in core._cli) join_results() (core.components.benchmark.benchmark_reducer.BenchmarkReducer method) (core.components.benchmark.benchmark_reducer.JsonDFReducer method) (core.components.benchmark.BenchmarkReducer method) (core.components.benchmark.JsonDFReducer method) (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer method) (core.components.benchmark.nvemd_reducer.NVEMDReducer method) JsonDFReducer (class in core.components.benchmark) (class in core.components.benchmark.benchmark_reducer) K Kappa103Reducer (class in core.components.benchmark.kappa_reducer) KappaRunner (class in core.components.calculate.kappa_runner) 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) keys() (core.datasets.atomic_data.AtomicData method) KHOT_EMBEDDINGS (in module core.datasets.embeddings) (in module core.datasets.embeddings.khot_embeddings) L l2_linear (core.models.uma.escn_md.MLP_Stress_Head attribute) L2NormLoss (class in core.modules.loss) lat_resolution (core.models.uma.common.so3.SO3_Grid attribute) layers (core.models.utils.basis.SIREN attribute) lazy_model_intialized (core.units.mlip_unit.predict.MLIPPredictUnit attribute) lazy_state_location (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) length (data.oc.utils.geometry.BoxGeometry attribute) level (core.units.mlip_unit.mlip_unit.Task attribute) Lifetime (class in ocpapi) (class in ocpapi.workflows) (class in ocpapi.workflows.adsorbates) linear (core.models.uma.escn_md.Linear_Force_Head attribute) Linear_Energy_Head (class in core.models.uma.escn_md) Linear_Force_Head (class in core.models.uma.escn_md) LinearReferences (class in core.modules.normalization.element_references) ll_corner (data.oc.utils.geometry.PlaneBoundTriclinicGeometry attribute) lmax (core.models.uma.common.so3.CoefficientMapping attribute) (core.models.uma.common.so3.SO3_Grid attribute) (core.models.uma.escn_md.eSCNMDBackbone attribute) (core.models.uma.escn_md_block.Edgewise attribute) (core.models.uma.escn_md_block.eSCNMD_Block attribute) (core.models.uma.escn_md_block.GridAtomwise attribute) (core.models.uma.escn_md_block.SpectralAtomwise attribute) (core.models.uma.nn.activation.GateActivation attribute) (core.models.uma.nn.activation.S2Activation attribute) (core.models.uma.nn.activation.S2Activation_M attribute) (core.models.uma.nn.activation.SeparableS2Activation attribute) (core.models.uma.nn.activation.SeparableS2Activation_M attribute) (core.models.uma.nn.embedding_dev.EdgeDegreeEmbedding attribute) (core.models.uma.nn.layer_norm.EquivariantDegreeLayerScale attribute) (core.models.uma.nn.layer_norm.EquivariantLayerNormArray attribute) (core.models.uma.nn.layer_norm.EquivariantLayerNormArraySphericalHarmonics attribute) (core.models.uma.nn.layer_norm.EquivariantRMSNormArraySphericalHarmonics attribute) (core.models.uma.nn.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 attribute) (core.models.uma.nn.so2_layers.SO2_Convolution attribute) (core.models.uma.nn.so2_layers.SO2_Linear attribute) (core.models.uma.nn.so2_layers.SO2_m_Conv attribute) (core.models.uma.nn.so3_layers.SO3_Linear attribute) load_callback (core.components.train.train_runner.TrainCheckpointCallback attribute) load_inference_model() (in module core.units.mlip_unit.utils) load_json_to_df() (in module core.components.common.load_dataframe) load_model_and_weights_from_checkpoint() (in module core.common.utils) load_normalizers_from_config() (in module core.modules.normalization.normalizer) load_predict_unit() (in module core.units.mlip_unit) load_references_from_config() (in module core.modules.normalization.element_references) load_scales_compat() (in module core.modules.scaling.compat) load_scheduler() (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit method) load_state() (core.components.benchmark.benchmark_reducer.BenchmarkReducer method) (core.components.benchmark.benchmark_reducer.JsonDFReducer method) (core.components.benchmark.BenchmarkReducer method) (core.components.benchmark.JsonDFReducer method) (core.components.benchmark.kappa_reducer.Kappa103Reducer method) (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer method) (core.components.benchmark.nvemd_reducer.NVEMDReducer method) (core.components.benchmark.omc_polymorph_reducer.OMCPolymorphReducer method) (core.components.benchmark.uma_speed_benchmark.InferenceBenchRunner method) (core.components.calculate.adsorbml_runner.AdsorbMLRunner method) (core.components.calculate.adsorption_runner.AdsorptionRunner method) (core.components.calculate.adsorption_singlepoint_runner.AdsorptionSinglePointRunner method) (core.components.calculate.calculate_runner.CalculateRunner method) (core.components.calculate.CalculateRunner method) (core.components.calculate.elasticity_runner.ElasticityRunner method) (core.components.calculate.ElasticityRunner method) (core.components.calculate.kappa_runner.KappaRunner method) (core.components.calculate.nve_md_runner.NVEMDRunner method) (core.components.calculate.pairwise_ct_runner.PairwiseCountRunner method) (core.components.calculate.phonon_runner.MDRPhononRunner method) (core.components.calculate.relaxation_runner.RelaxationRunner method) (core.components.calculate.RelaxationRunner method) (core.components.calculate.singlepoint_runner.SinglePointRunner method) (core.components.evaluate.eval_runner.EvalRunner method) (core.components.reducer.MockReducer method) (core.components.reducer.Reducer method) (core.components.runner.MockRunner method) (core.components.runner.Runner method) (core.components.train.train_runner.Checkpointable method) (core.components.train.train_runner.TrainEvalRunner method) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit method) load_state_dict() (core.modules.exponential_moving_average.ExponentialMovingAverage method) (core.modules.normalization.normalizer.Normalizer method) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit method) (in module core.common.utils) load_targets() (core.components.benchmark.benchmark_reducer.JsonDFReducer static method) (core.components.benchmark.JsonDFReducer static method) (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer static method) LOCAL (core._cli.SchedulerType attribute) 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_dataframe() (core.common.logger.WandBLogger method) (core.common.logger.WandBSingletonLogger method) log_dir (core._cli.Metadata attribute) LOG_DIR_NAME (in module core._cli) log_metrics() (core.components.benchmark.benchmark_reducer.BenchmarkReducer method) (core.components.benchmark.benchmark_reducer.JsonDFReducer method) (core.components.benchmark.BenchmarkReducer method) (core.components.benchmark.JsonDFReducer method) (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer method) (core.components.benchmark.nvemd_reducer.NVEMDReducer method) log_MOLE_stats() (core.models.uma.escn_moe.eSCNMDMoeBackbone method) (core.models.uma.nn.mole_utils.MOLEInterface method) 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 (core._cli.JobConfig attribute) (core.components.benchmark.benchmark_reducer.BenchmarkReducer property) (core.components.benchmark.BenchmarkReducer property) (core.units.mlip_unit.mlip_unit.MLIPEvalUnit attribute) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) (data.oc.structure_generator.StructureGenerator attribute) (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) (core.modules.loss.DDPMTLoss attribute) (core.units.mlip_unit.mlip_unit.Task 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_min_factor (core.modules.scheduler.CosineLRLambda attribute) lr_warmup_factor (core.modules.scheduler.CosineLRLambda attribute) LRScheduler (class in core.modules.scheduler) M m (core.models.uma.nn.so2_layers.SO2_m_Conv attribute) (core.models.utils.basis.SphericalSmearing attribute) M (in module core.components.benchmark.adsorbml_reducer) (in module core.components.benchmark.adsorption_reducer) (in module core.components.benchmark.benchmark_reducer) m_0_num_coefficients (core.models.uma.nn.embedding_dev.EdgeDegreeEmbedding attribute) m_all_num_coefficents (core.models.uma.nn.embedding_dev.EdgeDegreeEmbedding attribute) m_output_channels (core.models.uma.nn.so2_layers.SO2_Convolution attribute) (core.models.uma.nn.so2_layers.SO2_Linear attribute) (core.models.uma.nn.so2_layers.SO2_m_Conv attribute) m_prime (core.models.uma.nn.activation.GateActivation attribute) m_size (core.models.uma.common.so3.CoefficientMapping attribute) m_split_sizes (core.models.uma.nn.so2_layers.SO2_Convolution attribute) mae() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) MAELoss (class in core.modules.loss) magnitude_error() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) main() (in module adsorbml.2023_neurips_challenge.challenge_eval) (in module core._cli) (in module core.scripts.make_challenge_submission_file) (in module core.scripts.make_submission_file) (in module core.scripts.migrate_imports) (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) make_profile() (in module core.components.benchmark.uma_speed_benchmark) ManagedAttribute (class in core.components.utils) map_job_config_to_dist_config() (in module core._cli) mapping (core.common.registry.Registry attribute) (core.models.uma.common.so3.SO3_Grid attribute) (in module core.scripts.migrate_imports) mappingReduced (core.models.uma.escn_md.eSCNMDBackbone attribute) (core.models.uma.escn_md_block.Edgewise attribute) (core.models.uma.nn.embedding_dev.EdgeDegreeEmbedding attribute) (core.models.uma.nn.so2_layers.SO2_Convolution attribute) (core.models.uma.nn.so2_layers.SO2_Linear 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) match_state_dict() (in module core.common.utils) MaterialsDiscoveryReducer (class in core.components.benchmark.materials_discovery_reducer) max_atoms (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler attribute) max_edge_size (core.models.uma.common.rotation_cuda_graph.RotMatWignerCudaGraph attribute) max_epochs (core.components.train.train_runner.TrainEvalRunner attribute) (core.modules.scheduler.CosineLRLambda attribute) max_level (core.common.utils.SeverityLevelBetween attribute) MAX_MILLER (in module data.oc.scripts.precompute_sample_structures) max_n (core.models.utils.basis.SphericalSmearing attribute) max_neighbors (core.models.uma.escn_md.eSCNMDBackbone attribute) max_num_elements (core.models.uma.escn_md.eSCNMDBackbone attribute) (core.models.uma.nn.embedding_dev.EdgeDegreeEmbedding attribute) max_saved_checkpoints (core.components.train.train_runner.TrainCheckpointCallback attribute) max_steps (core.components.train.train_runner.TrainEvalRunner attribute) max_steps_per_epoch (core.components.evaluate.eval_runner.EvalRunner attribute) MaxAtomDistributedBatchSampler (class in core.datasets.samplers.max_atom_distributed_sampler) mbd_installed (in module core.components.benchmark.kappa_reducer) (in module core.components.benchmark.materials_discovery_reducer) (in module core.components.calculate.kappa_runner) MD22_TEMP (in module core.components.calculate.nve_md_runner) MD_FLAGS (in module data.oc.utils.vasp_flags) MDRPhononRunner (class in core.components.calculate.phonon_runner) mean() (core.modules.loss.DDPLoss method) (core.modules.loss.DDPMTLoss method) mem_gb (core._cli.SlurmConfig attribute) merge_mole (core.units.mlip_unit.api.inference.InferenceSettings attribute) merge_MOLE_model() (core.models.uma.escn_moe.eSCNMDMoeBackbone method) (core.models.uma.nn.mole_utils.MOLEInterface method) merged_linear_layer() (core.models.uma.nn.mole.MOLE method) merged_on (core.units.mlip_unit.predict.MLIPPredictUnit attribute) message (core.calculate.ase_calculator.AllZeroUnitCellError attribute) (core.calculate.ase_calculator.MixedPBCError attribute) Metadata (class in core._cli) metadata (core._cli.JobConfig attribute) (core.datasets.base_dataset.Subset attribute) (ocpapi.client.models.Slab attribute) (ocpapi.client.Slab attribute) (ocpapi.Slab attribute) metadata_hasattr() (core.datasets.base_dataset.BaseDataset method) (core.datasets.mt_concat_dataset.ConcatDataset method) metric (core.units.mlip_unit._metrics.Metrics attribute) Metrics (class in core.units.mlip_unit._metrics) metrics (core.units.mlip_unit.mlip_unit.Task attribute) metrics_dict() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) migrate_checkpoint() (in module core.scripts.migrate_checkpoint) 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_atoms (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler attribute) min_diff() (in module adsorbml.scripts.process_mlrs) (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) 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) MixedPBCError MLIPEvalUnit (class in core.units.mlip_unit.mlip_unit) MLIPInferenceCheckpoint (class in core.units.mlip_unit.api.inference) MLIPPredictUnit (class in core.units.mlip_unit.predict) MLIPTrainEvalUnit (class in core.units.mlip_unit.mlip_unit) MLP_EFS_Head (class in core.models.uma.escn_md) MLP_Energy_Head (class in core.models.uma.escn_md) MLP_Stress_Head (class in core.models.uma.escn_md) mmax (core.models.uma.common.so3.CoefficientMapping attribute) (core.models.uma.common.so3.SO3_Grid attribute) (core.models.uma.escn_md.eSCNMDBackbone attribute) (core.models.uma.escn_md_block.Edgewise attribute) (core.models.uma.escn_md_block.eSCNMD_Block attribute) (core.models.uma.escn_md_block.GridAtomwise attribute) (core.models.uma.escn_md_block.SpectralAtomwise attribute) (core.models.uma.nn.activation.GateActivation attribute) (core.models.uma.nn.activation.S2Activation attribute) (core.models.uma.nn.activation.S2Activation_M attribute) (core.models.uma.nn.activation.SeparableS2Activation attribute) (core.models.uma.nn.activation.SeparableS2Activation_M attribute) (core.models.uma.nn.embedding_dev.EdgeDegreeEmbedding attribute) (core.models.uma.nn.so2_layers.SO2_Convolution attribute) (core.models.uma.nn.so2_layers.SO2_Linear attribute) (core.models.uma.nn.so2_layers.SO2_m_Conv attribute) MockReducer (class in core.components.reducer) MockRunner (class in core.components.runner) mode (core._cli.SchedulerConfig attribute) (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.units.mlip_unit.mlip_unit.MLIPEvalUnit 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_checkpoints (core.components.benchmark.uma_speed_benchmark.InferenceBenchRunner attribute) model_config (core.units.mlip_unit.api.inference.MLIPInferenceCheckpoint attribute) model_search_and_replace() (in module core.models.uma.nn.mole_utils) model_state_dict (core.units.mlip_unit.api.inference.MLIPInferenceCheckpoint attribute) model_version (core.models.uma.escn_moe.eSCNMDMoeBackbone attribute) 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.reaction cattsunami.databases cattsunami.run_validation.run_validation core core._cli core._config core.calculate core.calculate.ase_calculator core.calculate.pretrained_mlip core.common core.common.data_parallel core.common.distutils core.common.gp_utils core.common.logger core.common.profiler_utils core.common.registry core.common.test_utils core.common.tutorial_utils core.common.typing core.common.utils core.components.benchmark core.components.benchmark.adsorbml_reducer core.components.benchmark.adsorption_reducer core.components.benchmark.benchmark_reducer core.components.benchmark.kappa_reducer core.components.benchmark.materials_discovery_reducer core.components.benchmark.nvemd_reducer core.components.benchmark.omc_polymorph_reducer core.components.benchmark.uma_speed_benchmark core.components.calculate core.components.calculate.adsorbml_runner core.components.calculate.adsorption_runner core.components.calculate.adsorption_singlepoint_runner core.components.calculate.calculate_runner core.components.calculate.elasticity_runner core.components.calculate.kappa_runner core.components.calculate.nve_md_runner core.components.calculate.pairwise_ct_runner core.components.calculate.phonon_runner core.components.calculate.recipes core.components.calculate.recipes.adsorbml core.components.calculate.recipes.adsorption core.components.calculate.recipes.elastic core.components.calculate.recipes.energy core.components.calculate.recipes.local_env core.components.calculate.recipes.phonons core.components.calculate.recipes.relax core.components.calculate.recipes.thermal_conductivity core.components.calculate.recipes.utils core.components.calculate.relaxation_runner core.components.calculate.singlepoint_runner core.components.common.dataloader_builder core.components.common.flops_profile core.components.common.load_dataframe core.components.evaluate.eval_runner core.components.reducer core.components.runner core.components.train.train_runner core.components.utils core.datasets core.datasets._utils core.datasets.ase_datasets core.datasets.atomic_data core.datasets.base_dataset core.datasets.collaters.mt_collater core.datasets.collaters.simple_collater 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.mt_concat_dataset core.datasets.samplers.max_atom_distributed_sampler core.datasets.target_metadata_guesser core.graph.compute core.graph.radius_graph_pbc core.models core.models.base core.models.esen.nn.rank2 core.models.uma core.models.uma.common core.models.uma.common.rotation core.models.uma.common.rotation_cuda_graph core.models.uma.common.sampling core.models.uma.common.so3 core.models.uma.escn_md core.models.uma.escn_md_block core.models.uma.escn_moe core.models.uma.nn core.models.uma.nn.activation core.models.uma.nn.dropout core.models.uma.nn.embedding_dev core.models.uma.nn.layer_norm core.models.uma.nn.mole core.models.uma.nn.mole_utils core.models.uma.nn.radial core.models.uma.nn.so2_layers core.models.uma.nn.so3_layers core.models.utils core.models.utils.activations core.models.utils.basis core.models.utils.irreps 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.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.make_challenge_submission_file core.scripts.make_lmdb_sizes core.scripts.make_submission_file core.scripts.migrate_checkpoint core.scripts.migrate_imports core.scripts.preprocess_ef core.scripts.preprocess_relaxed core.scripts.uncompress core.units core.units.mlip_unit core.units.mlip_unit._metrics core.units.mlip_unit.api core.units.mlip_unit.api.inference core.units.mlip_unit.mlip_unit core.units.mlip_unit.predict core.units.mlip_unit.utils 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 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) MOLE (class in core.models.uma.nn.mole) mole_sizes (core.models.uma.nn.mole.MOLEGlobals attribute) molecules_per_volume (data.oc.core.Solvent property) (data.oc.core.solvent.Solvent property) MOLEDGL (class in core.models.uma.nn.mole) MOLEGlobals (class in core.models.uma.nn.mole) MOLEInterface (class in core.models.uma.nn.mole_utils) move_to_device() (core.units.mlip_unit.predict.MLIPPredictUnit method) moving_avg() (in module core.components.benchmark.nvemd_reducer) MP2020Compatibility (in module core.components.benchmark.materials_discovery_reducer) mse() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) MSELoss (class in core.modules.loss) mt_collater_adapter() (in module core.units.mlip_unit.mlip_unit) MTCollater (class in core.datasets.collaters.mt_collater) mul (core.models.uma.nn.dropout.EquivariantDropout attribute) MultipleAdsorbateSlabConfig (class in data.oc.core) (class in data.oc.core.multi_adsorbate_slab_config) 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.modules.scaling.scale_factor.ScaleFactor attribute) (core.modules.scaling.ScaleFactor attribute) (core.units.mlip_unit.mlip_unit.Task attribute) NAME_TO_INFERENCE_SETTING (in module core.units.mlip_unit.api.inference) natoms (core.datasets.atomic_data.AtomicData attribute) natoms_list (core.components.benchmark.uma_speed_benchmark.InferenceBenchRunner attribute) nedges (core.datasets.atomic_data.AtomicData attribute) NestedDict (in module core.common.registry) net (core.models.uma.nn.radial.RadialMLP attribute) network (core.models.utils.basis.SIREN attribute) NO_LIMIT (in module ocpapi) (in module ocpapi.workflows) (in module ocpapi.workflows.retry) no_weight_decay() (core.models.uma.escn_md.eSCNMDBackbone method) NoLimitType (in module ocpapi) (in module ocpapi.workflows) (in module ocpapi.workflows.retry) NONE_SLICE (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) none_throws() (in module core.common.typing) NonRetryableRequestException, [1], [2] norm (core.models.uma.escn_md.eSCNMDBackbone attribute) norm() (core.modules.normalization.normalizer.Normalizer method) norm_1 (core.models.uma.escn_md_block.eSCNMD_Block attribute) norm_2 (core.models.uma.escn_md_block.eSCNMD_Block attribute) norm_l0 (core.models.uma.nn.layer_norm.EquivariantLayerNormArraySphericalHarmonics attribute) norm_str_to_fn() (in module core.models.uma.nn.mole) norm_type (core.models.uma.escn_md.eSCNMDBackbone attribute) normalization (core.models.uma.nn.layer_norm.EquivariantLayerNormArray attribute) (core.models.uma.nn.layer_norm.EquivariantLayerNormArraySphericalHarmonics attribute) (core.models.uma.nn.layer_norm.EquivariantRMSNormArraySphericalHarmonics attribute) (core.models.uma.nn.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 attribute) normalize_property() (in module core.components.calculate.recipes.utils) Normalizer (class in core.modules.normalization.normalizer) normalizer (core.units.mlip_unit.mlip_unit.Task attribute) NOT_AVAILABLE (ocpapi.client.models.Status attribute) (ocpapi.client.Status attribute) (ocpapi.Status attribute) num_array_jobs (core._cli.SchedulerConfig attribute) num_augmentations_per_site (data.oc.core.adsorbate_slab_config.AdsorbateSlabConfig attribute) (data.oc.core.AdsorbateSlabConfig attribute) num_channels (core.models.uma.nn.activation.GateActivation attribute) (core.models.uma.nn.layer_norm.EquivariantDegreeLayerScale attribute) (core.models.uma.nn.layer_norm.EquivariantLayerNormArray attribute) (core.models.uma.nn.layer_norm.EquivariantLayerNormArraySphericalHarmonics attribute) (core.models.uma.nn.layer_norm.EquivariantRMSNormArraySphericalHarmonics attribute) (core.models.uma.nn.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 attribute) num_distance_basis (core.models.uma.escn_md.eSCNMDBackbone attribute) num_edges (core.datasets.atomic_data.AtomicData property) num_experts (core.models.uma.escn_moe.eSCNMDMoeBackbone attribute) (core.models.uma.nn.mole.MOLE attribute) (core.models.uma.nn.mole.MOLEDGL 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_graphs (core.datasets.atomic_data.AtomicData property) num_irreps (core.models.uma.nn.dropout.EquivariantDropout attribute) num_layers (core.models.uma.escn_md.eSCNMDBackbone attribute) num_nodes (core._cli.SchedulerConfig attribute) (core.datasets.atomic_data.AtomicData property) num_output (core.models.uma.nn.radial.GaussianSmearing attribute) num_params (core.models.uma.escn_md.eSCNMDBackbone property) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) num_placements (core.components.calculate.adsorbml_runner.AdsorbMLRunner attribute) num_replicas (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler 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.uma.escn_md.eSCNMDBackbone 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) numel (core.units.mlip_unit._metrics.Metrics attribute) NVEMDReducer (class in core.components.benchmark.nvemd_reducer) NVEMDRunner (class in core.components.calculate.nve_md_runner) O OC20 (core.units.mlip_unit.api.inference.UMATask attribute) ocp_adslab_generator() (in module core.components.calculate.recipes.adsorbml) 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 OCPCollater (class in core.common.data_parallel) ODAC (core.units.mlip_unit.api.inference.UMATask attribute) offset (core.models.utils.basis.GaussianSmearing attribute) OMAT (core.units.mlip_unit.api.inference.UMATask attribute) OMC (core.units.mlip_unit.api.inference.UMATask attribute) OMCPolymorphReducer (class in core.components.benchmark.omc_polymorph_reducer) omitted_config_ids (ocpapi.AdsorbateSlabRelaxationsResults attribute) (ocpapi.client.AdsorbateSlabRelaxationsResults attribute) (ocpapi.client.models.AdsorbateSlabRelaxationsResults attribute) OMOL (core.units.mlip_unit.api.inference.UMATask attribute) omol_transform() (in module core.modules.transforms) on_error (core.common.data_parallel.BalancedBatchSampler attribute) on_eval_epoch_end() (core.units.mlip_unit.mlip_unit.MLIPEvalUnit method) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit method) on_eval_epoch_start() (core.units.mlip_unit.mlip_unit.MLIPEvalUnit method) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit method) on_train_end() (core.components.train.train_runner.TrainCheckpointCallback method) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit method) on_train_epoch_start() (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit method) on_train_start() (core.common.profiler_utils.ProfilerCallback method) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit method) on_train_step_end() (core.common.profiler_utils.ProfilerCallback method) on_train_step_start() (core.components.train.train_runner.TrainCheckpointCallback method) only_keep_unique_systems() (cattsunami.core.autoframe.AutoFrame method) OPT_PARAMETERS (in module data.om.omdata.orca.calc) optimizer (core.modules.scheduler.LRScheduler attribute) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) optimizer_cls (core.components.calculate.adsorbml_runner.AdsorbMLRunner attribute) (core.components.calculate.adsorption_runner.AdsorptionRunner 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.models.base.HydraModel attribute) (core.models.uma.escn_md.eSCNMDBackbone attribute) other_fields (ocpapi.client.models._DataModel attribute) out_channels (core.models.uma.nn.activation.ScaledSwiGLU attribute) (core.models.uma.nn.activation.SwiGLU attribute) out_channels_half (core.models.uma.nn.so2_layers.SO2_m_Conv attribute) out_dim (core.models.utils.basis.FourierSmearing attribute) (core.models.utils.basis.SINESmearing attribute) (core.models.utils.basis.SphericalSmearing attribute) out_features (core.models.uma.nn.mole.MOLE attribute) (core.models.uma.nn.mole.MOLEDGL attribute) (core.models.uma.nn.so3_layers.SO3_Linear attribute) out_mask (core.models.uma.escn_md_block.Edgewise attribute) out_spec (core.units.mlip_unit.mlip_unit.Task attribute) output_heads (core.models.base.HydraModelV2 attribute) OutputSpec (class in core.units.mlip_unit.mlip_unit) overrides (core.components.benchmark.uma_speed_benchmark.InferenceBenchRunner attribute) P p (core.models.uma.nn.radial.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) PairwiseCountRunner (class in core.components.calculate.pairwise_ct_runner) parallelize_generation() (in module core.scripts.gif_maker_parallelized) params (data.oc.utils.geometry.BoxGeometry attribute) parent_kwargs (core.models.uma.escn_moe.eSCNMDMoeBackbone 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) parser (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.migrate_checkpoint) (in module core.scripts.preprocess_ef) (in module core.scripts.preprocess_relaxed) (in module core.scripts.uncompress) partition (core._cli.SlurmConfig attribute) pass_through_head_outputs (core.models.base.HydraModel attribute) paths (core.datasets.base_dataset.BaseDataset attribute) pbc (core.datasets.atomic_data.AtomicData 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) 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) (in module core.units.mlip_unit._metrics) per_atom_mse() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) per_structure() (core.modules.loss.DDPMTLoss method) 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) place_on_relaxed_slab (core.components.calculate.adsorbml_runner.AdsorbMLRunner attribute) PlaneBoundTriclinicGeometry (class in data.oc.utils.geometry) planes (data.oc.utils.geometry.PlaneBoundTriclinicGeometry attribute) plot_traj() (in module data.oc.experimental.utils) PolynomialEnvelope (class in core.models.uma.nn.radial) port (core.common.test_utils.PGConfig attribute) portion (core.components.calculate.pairwise_ct_runner.PairwiseCountRunner attribute) pos (core.datasets.atomic_data.AtomicData 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.uma.common.so3.CoefficientMapping method) pre_compute_rotate_inv_rescale() (core.models.uma.common.so3.CoefficientMapping method) precompute_enumerate_surface() (in module data.oc.scripts.precompute_sample_structures) precompute_slabs() (in module data.oc.structure_generator) predict() (core.units.mlip_unit.predict.MLIPPredictUnit method) predict_step() (core.units.mlip_unit.predict.MLIPPredictUnit method) predictor (core.calculate.ase_calculator.FAIRChemCalculator attribute) preemption_checkpoint_dir (core._cli.Metadata attribute) PREEMPTION_STATE_DIR_NAME (in module core._cli) prefix (core.models.uma.escn_md.MLP_EFS_Head attribute) prepare_coefficient_idx() (core.models.uma.common.so3.CoefficientMapping method) preprocess_data() (in module core.scripts.download_data) PretrainedModels (class in core.calculate.pretrained_mlip) print_every (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) 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) produce_force_constants() (in module core.components.calculate.recipes.phonons) profile_flops (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) profiler (core.common.profiler_utils.ProfilerCallback attribute) ProfilerCallback (class in core.common.profiler_utils) 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) property (core.units.mlip_unit.mlip_unit.Task attribute) Q qm9_transform() (in module core.modules.transforms) QMOF_KHOT_EMBEDDINGS (in module core.datasets.embeddings) (in module core.datasets.embeddings.qmof_khot_embeddings) qmof_transform() (in module core.modules.transforms) qos (core._cli.SlurmConfig attribute) R R (in module core.common.registry) (in module core.components.benchmark.adsorbml_reducer) (in module core.components.benchmark.adsorption_reducer) (in module core.components.benchmark.benchmark_reducer) (in module core.components.calculate.calculate_runner) r_react_max (cattsunami.core.autoframe.AutoFrameTransfer attribute) r_react_min (cattsunami.core.autoframe.AutoFrameTransfer attribute) r_traverse_max (cattsunami.core.autoframe.AutoFrameTransfer attribute) rad_func (core.models.uma.nn.embedding_dev.EdgeDegreeEmbedding attribute) (core.models.uma.nn.so2_layers.SO2_Convolution attribute) (core.models.uma.nn.so2_layers.SO2_Linear attribute) RadialMLP (class in core.models.uma.nn.radial) radius (core.components.calculate.pairwise_ct_runner.PairwiseCountRunner attribute) radius_graph_pbc() (in module core.graph.radius_graph_pbc) radius_graph_pbc_v2() (in module core.graph.radius_graph_pbc) radius_pbc_version (core.models.uma.escn_md.eSCNMDBackbone attribute) randomize_coords() (data.oc.core.interface_config.InterfaceConfig method) (data.oc.core.InterfaceConfig method) randomly_rotate_adsorbate() (in module data.oc.core.adsorbate) rank (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler attribute) ranks_per_node (core._cli.SchedulerConfig attribute) 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) raw_job_id (core._cli.SlurmEnv 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_lzma() (in module core.scripts.uncompress) real_sizes (core.datasets.mt_concat_dataset.ConcatDataset attribute) recursive_replace_all_linear() (in module core.models.uma.nn.mole_utils) recursive_replace_notso2_linear() (in module core.models.uma.nn.mole_utils) recursive_replace_so2_linear() (in module core.models.uma.nn.mole_utils) recursive_replace_so2_MOLE() (in module core.models.uma.nn.mole_utils) recursive_replace_so2m0_linear() (in module core.models.uma.nn.mole_utils) REDUCE (core._cli.RunType attribute) reduce (core.models.uma.escn_md.Linear_Energy_Head attribute) (core.models.uma.escn_md.MLP_Energy_Head attribute) (core.models.uma.escn_md.MLP_Stress_Head attribute) reduce() (core.components.benchmark.benchmark_reducer.BenchmarkReducer method) (core.components.benchmark.BenchmarkReducer method) (core.components.reducer.MockReducer method) (core.components.reducer.Reducer method) reduce_from_model_parallel_region() (in module core.common.gp_utils) ReduceFromModelParallelRegion (class in core.common.gp_utils) Reducer (class in core.components.reducer) reducer (core._cli.Submitit attribute) reduction (core.modules.loss.DDPLoss attribute) (core.modules.loss.DDPMTLoss attribute) reduction_map (core.modules.loss.DDPLoss attribute) (core.modules.loss.DDPMTLoss attribute) reference_adslab_energies() (in module core.components.calculate.recipes.adsorbml) 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.uma.escn_md.eSCNMDBackbone attribute) (core.models.uma.escn_md.MLP_EFS_Head attribute) (core.models.uma.escn_moe.DatasetSpecificMoEWrapper attribute) (core.models.uma.escn_moe.DatasetSpecificSingleHeadWrapper attribute) regress_stress (core.models.uma.escn_md.eSCNMDBackbone attribute) (core.models.uma.escn_md.MLP_EFS_Head attribute) (core.models.uma.escn_moe.DatasetSpecificMoEWrapper attribute) (core.models.uma.escn_moe.DatasetSpecificSingleHeadWrapper attribute) relax_atoms() (in module core.components.calculate.recipes.relax) RELAX_FLAGS (in module data.oc.utils.vasp_flags) relax_job() (in module core.components.calculate.recipes.adsorbml) relax_surface (core.components.calculate.adsorption_runner.AdsorptionRunner attribute) RelaxationRunner (class in core.components.calculate) (class in core.components.calculate.relaxation_runner) remove_runner_state_from_submission() (in module core._cli) rename_data_object_keys() (in module core.datasets._utils) RenameUnpickler (class in core.scripts.migrate_checkpoint) reorder_adsorbate() (cattsunami.core.autoframe.AutoFrame method) reorder_edge_list() (in module cattsunami.core.autoframe) replace_linear_with_MOLE() (in module core.models.uma.nn.mole_utils) replace_linear_with_shared_linear() (in module core.models.uma.nn.mole_utils) replace_MOLE_with_linear() (in module core.models.uma.nn.mole_utils) replace_strings_in_file() (in module core.scripts.migrate_imports) repo_id (core.calculate.pretrained_mlip.HuggingFaceCheckpoint attribute) RequestException, [1], [2] res_size (core.models.uma.common.so3.CoefficientMapping attribute) rescale (core.models.uma.common.so3.SO3_Grid attribute) rescale_factor (core.models.uma.nn.embedding_dev.EdgeDegreeEmbedding attribute) reset_() (core.modules.scaling.scale_factor.ScaleFactor method) (core.modules.scaling.ScaleFactor method) reshape_features() (in module core.datasets.atomic_data) restart_bug_check() (in module data.oc.experimental.utils) restart_count (core._cli.SlurmEnv attribute) restore() (core.modules.exponential_moving_average.ExponentialMovingAverage method) result_glob_pattern (core.components.calculate.adsorbml_runner.AdsorbMLRunner attribute) (core.components.calculate.adsorption_runner.AdsorptionRunner attribute) (core.components.calculate.adsorption_singlepoint_runner.AdsorptionSinglePointRunner attribute) (core.components.calculate.calculate_runner.CalculateRunner attribute), [1] (core.components.calculate.CalculateRunner attribute), [1] (core.components.calculate.elasticity_runner.ElasticityRunner attribute) (core.components.calculate.ElasticityRunner attribute) (core.components.calculate.kappa_runner.KappaRunner attribute) (core.components.calculate.nve_md_runner.NVEMDRunner attribute) (core.components.calculate.phonon_runner.MDRPhononRunner attribute) (core.components.calculate.relaxation_runner.RelaxationRunner attribute) (core.components.calculate.RelaxationRunner attribute) (core.components.calculate.singlepoint_runner.SinglePointRunner attribute) results_dir (core._cli.Metadata attribute) RESULTS_DIR (in module core._cli) 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) revision (core.calculate.pretrained_mlip.HuggingFaceCheckpoint attribute) rmse() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) rot_mat_wigner_cuda (core.models.uma.escn_md.eSCNMDBackbone attribute) rotation_to_wigner() (in module core.models.uma.common.rotation) RotMatWignerCudaGraph (class in core.models.uma.common.rotation_cuda_graph) RUN (core._cli.RunType attribute) run() (core.components.benchmark.uma_speed_benchmark.InferenceBenchRunner method) (core.components.calculate.calculate_runner.CalculateRunner method) (core.components.calculate.CalculateRunner method) (core.components.calculate.pairwise_ct_runner.PairwiseCountRunner method) (core.components.evaluate.eval_runner.EvalRunner method) (core.components.runner.MockRunner method) (core.components.runner.Runner method) (core.components.train.train_runner.TrainEvalRunner method) (data.oc.structure_generator.StructureGenerator method) run_adsorbml() (in module core.components.calculate.recipes.adsorbml) run_dir (core._cli.JobConfig attribute) (core.components.benchmark.uma_speed_benchmark.InferenceBenchRunner attribute) run_mdr_phonon_benchmark() (in module core.components.calculate.recipes.phonons) run_name (core._cli.JobConfig attribute) run_packmol() (data.oc.core.interface_config.InterfaceConfig method) (data.oc.core.InterfaceConfig method) run_placements() (in module data.oc.structure_generator) Runner (class in core.components.runner) runner (core._cli.Submitit attribute) runner_config (core.components.benchmark.benchmark_reducer.BenchmarkReducer attribute) (core.components.benchmark.BenchmarkReducer attribute) (core.components.benchmark.nvemd_reducer.NVEMDReducer attribute) (core.components.reducer.Reducer attribute), [1] runner_state_path (core._cli.JobConfig attribute) runner_type (core.components.benchmark.benchmark_reducer.BenchmarkReducer property) (core.components.benchmark.BenchmarkReducer property) (core.components.benchmark.kappa_reducer.Kappa103Reducer property) (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer property) (core.components.benchmark.nvemd_reducer.NVEMDReducer property) (core.components.benchmark.omc_polymorph_reducer.OMCPolymorphReducer property) (core.components.reducer.MockReducer property) (core.components.reducer.Reducer property) running_metrics (core.units.mlip_unit.mlip_unit.MLIPEvalUnit attribute) RunType (class in core._cli) S s (in module data.oc.scripts.precompute_sample_structures) s2_act (core.models.uma.nn.activation.SeparableS2Activation attribute) (core.models.uma.nn.activation.SeparableS2Activation_M attribute) S2Activation (class in core.models.uma.nn.activation) S2Activation_M (class in core.models.uma.nn.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) sample_ratios (core.datasets.mt_concat_dataset.ConcatDataset attribute) SAVE (ocpapi.Lifetime attribute) (ocpapi.workflows.adsorbates.Lifetime attribute) (ocpapi.workflows.Lifetime attribute) save_callback (core.components.train.train_runner.TrainCheckpointCallback attribute) save_checkpoint() (in module core.modules.normalization._load_utils) save_frequency (core.components.calculate.nve_md_runner.NVEMDRunner attribute) save_inference_ckpt (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) save_metrics() (core.components.benchmark.benchmark_reducer.BenchmarkReducer method) (core.components.benchmark.benchmark_reducer.JsonDFReducer method) (core.components.benchmark.BenchmarkReducer method) (core.components.benchmark.JsonDFReducer method) (core.components.benchmark.nvemd_reducer.NVEMDReducer method) save_results() (core.components.benchmark.benchmark_reducer.BenchmarkReducer method) (core.components.benchmark.benchmark_reducer.JsonDFReducer method) (core.components.benchmark.BenchmarkReducer method) (core.components.benchmark.JsonDFReducer method) (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer method) (core.components.benchmark.nvemd_reducer.NVEMDReducer method) save_state() (core.components.benchmark.benchmark_reducer.BenchmarkReducer method) (core.components.benchmark.benchmark_reducer.JsonDFReducer method) (core.components.benchmark.BenchmarkReducer method) (core.components.benchmark.JsonDFReducer method) (core.components.benchmark.kappa_reducer.Kappa103Reducer method) (core.components.benchmark.materials_discovery_reducer.MaterialsDiscoveryReducer method) (core.components.benchmark.nvemd_reducer.NVEMDReducer method) (core.components.benchmark.omc_polymorph_reducer.OMCPolymorphReducer method) (core.components.benchmark.uma_speed_benchmark.InferenceBenchRunner method) (core.components.calculate.adsorbml_runner.AdsorbMLRunner method) (core.components.calculate.adsorption_runner.AdsorptionRunner method) (core.components.calculate.adsorption_singlepoint_runner.AdsorptionSinglePointRunner method) (core.components.calculate.calculate_runner.CalculateRunner method) (core.components.calculate.CalculateRunner method) (core.components.calculate.elasticity_runner.ElasticityRunner method) (core.components.calculate.ElasticityRunner method) (core.components.calculate.kappa_runner.KappaRunner method) (core.components.calculate.nve_md_runner.NVEMDRunner method) (core.components.calculate.pairwise_ct_runner.PairwiseCountRunner method) (core.components.calculate.phonon_runner.MDRPhononRunner method) (core.components.calculate.relaxation_runner.RelaxationRunner method) (core.components.calculate.RelaxationRunner method) (core.components.calculate.singlepoint_runner.SinglePointRunner method) (core.components.evaluate.eval_runner.EvalRunner method) (core.components.reducer.MockReducer method) (core.components.reducer.Reducer method) (core.components.runner.MockRunner method) (core.components.runner.Runner method) (core.components.train.train_runner.Checkpointable method) (core.components.train.train_runner.TrainEvalRunner method) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit method) scalar_act (core.models.uma.nn.activation.GateActivation attribute) (core.models.uma.nn.activation.SeparableS2Activation attribute) (core.models.uma.nn.activation.SeparableS2Activation_M attribute) scalar_block (core.models.uma.escn_md.MLP_Stress_Head attribute) scalar_mlp (core.models.uma.escn_md_block.SpectralAtomwise attribute) scale_backward_grad() (in module core.common.gp_utils) scale_factor (core.models.uma.nn.activation.ScaledSigmoid attribute) (core.models.uma.nn.activation.ScaledSiLU attribute) (core.models.uma.nn.activation.ScaledSmoothLeakyReLU attribute) (core.models.uma.nn.layer_norm.EquivariantDegreeLayerScale attribute) (core.modules.scaling.scale_factor.ScaleFactor attribute) (core.modules.scaling.ScaleFactor attribute) ScaleBackwardGrad (class in core.common.gp_utils) ScaleDict (in module core.modules.scaling.compat) ScaledSigmoid (class in core.models.uma.nn.activation) ScaledSiLU (class in core.models.uma.nn.activation) ScaledSmoothLeakyReLU (class in core.models.uma.nn.activation) ScaledSwiGLU (class in core.models.uma.nn.activation) ScaleFactor (class in core.modules.scaling) (class in core.modules.scaling.scale_factor) scatter_to_model_parallel_region() (in module core.common.gp_utils) ScatterToModelParallelRegion (class in core.common.gp_utils) scheduler (core._cli.JobConfig attribute) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) SchedulerConfig (class in core._cli) SchedulerType (class in core._cli) seed (core._cli.JobConfig attribute) (core.components.benchmark.uma_speed_benchmark.InferenceBenchRunner attribute) (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler attribute) seed() (core.units.mlip_unit.predict.MLIPPredictUnit method) seed_everywhere() (in module core.components.benchmark.uma_speed_benchmark) SeparableS2Activation (class in core.models.uma.nn.activation) SeparableS2Activation_M (class in core.models.uma.nn.activation) 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_epoch() (core.common.data_parallel.BalancedBatchSampler method) set_epoch_and_start_iteration() (core.common.data_parallel.BalancedBatchSampler method) (core.common.data_parallel.StatefulDistributedSampler method) (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler method) set_fixed_atom_constraints() (in module data.oc.core.slab) set_mole_ac_start_index() (in module core.models.uma.escn_md_block) set_MOLE_coefficients() (core.models.uma.escn_moe.eSCNMDMoeBackbone method) (core.models.uma.nn.mole_utils.MOLEInterface method) set_MOLE_sizes() (core.models.uma.escn_moe.eSCNMDMoeBackbone method) (core.models.uma.nn.mole_utils.MOLEInterface method) set_pbc_patch() (in module data.oc.databases.update) set_runner_callbacks() (core.components.train.train_runner.TrainCheckpointCallback method) set_sampler_state() (in module core.units.mlip_unit.mlip_unit) set_source_dataset_id() (data.oc.core.Bulk method) (data.oc.core.bulk.Bulk method) setup() (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_graph_parallel_groups() (in module core.common.gp_utils) setup_imports() (in module core.common.utils) setup_logging() (in module core.common.utils) setup_train_eval_unit() (core.units.mlip_unit.mlip_unit.MLIPEvalUnit method) 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) 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) shuffle (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler attribute) sid (core.datasets.atomic_data.AtomicData attribute) Sine (class in core.models.utils.basis) SINESmearing (class in core.models.utils.basis) single_point_calculation() (in module data.om.omdata.orca.recipes) SinglePointRunner (class in core.components.calculate.singlepoint_runner) 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) size_repr() (in module core.datasets.atomic_data) sklearn_scipy_installed (in module core.components.benchmark.omc_polymorph_reducer) 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) slurm (core._cli.SchedulerConfig attribute) SLURM (core._cli.SchedulerType attribute) slurm_env (core._cli.Metadata attribute) SlurmConfig (class in core._cli) SlurmEnv (class in core._cli) smearing (core.models.utils.basis.Basis attribute) SmoothLeakyReLU (class in core.models.uma.nn.activation) so2_conv_1 (core.models.uma.escn_md_block.Edgewise attribute) so2_conv_2 (core.models.uma.escn_md_block.Edgewise attribute) SO2_Convolution (class in core.models.uma.nn.so2_layers) SO2_Linear (class in core.models.uma.nn.so2_layers) SO2_m_Conv (class in core.models.uma.nn.so2_layers) so2_m_conv (core.models.uma.nn.so2_layers.SO2_Convolution attribute) so2_m_fc (core.models.uma.nn.so2_layers.SO2_Linear attribute) SO3_Grid (class in core.models.uma.common.so3) SO3_grid (core.models.uma.escn_md.eSCNMDBackbone attribute) (core.models.uma.escn_md_block.Edgewise attribute) (core.models.uma.escn_md_block.GridAtomwise attribute) (core.models.uma.escn_md_block.SpectralAtomwise attribute) (core.models.uma.nn.activation.S2Activation attribute) (core.models.uma.nn.activation.S2Activation_M attribute) SO3_Linear (class in core.models.uma.nn.so3_layers) so3_linear_1 (core.models.uma.escn_md_block.SpectralAtomwise attribute) so3_linear_2 (core.models.uma.escn_md_block.SpectralAtomwise 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_PKL_PATH (in module data.oc.databases.pkls) source_embedding (core.models.uma.escn_md.eSCNMDBackbone attribute) spawn_multi_process() (in module core.common.test_utils) SpectralAtomwise (class in core.models.uma.escn_md_block) sph_feature_size (core.models.uma.escn_md.eSCNMDBackbone attribute) sphere_channels (core.models.uma.escn_md.eSCNMDBackbone attribute) (core.models.uma.escn_md.MLP_EFS_Head attribute) (core.models.uma.escn_md.MLP_Energy_Head attribute) (core.models.uma.escn_md.MLP_Stress_Head attribute) (core.models.uma.escn_md_block.Edgewise attribute) (core.models.uma.escn_md_block.eSCNMD_Block attribute) (core.models.uma.escn_md_block.GridAtomwise attribute) (core.models.uma.escn_md_block.SpectralAtomwise attribute) (core.models.uma.nn.embedding_dev.EdgeDegreeEmbedding attribute) (core.models.uma.nn.so2_layers.SO2_Convolution attribute) (core.models.uma.nn.so2_layers.SO2_Linear attribute) (core.models.uma.nn.so2_layers.SO2_m_Conv attribute) sphere_embedding (core.models.uma.escn_md.eSCNMDBackbone attribute) SphericalSmearing (class in core.models.utils.basis) spice_transform() (in module core.modules.transforms) spin (core.datasets.atomic_data.AtomicData attribute) spin_embedding (core.models.uma.escn_md.eSCNMDBackbone attribute) SPIN_RANGE (in module core.units.mlip_unit.api.inference) 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) (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler attribute) state_dict() (core.modules.exponential_moving_average.ExponentialMovingAverage method) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit 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_balance_degrees (core.models.uma.nn.layer_norm.EquivariantLayerNormArraySphericalHarmonics attribute) (core.models.uma.nn.layer_norm.EquivariantRMSNormArraySphericalHarmonicsV2 attribute) step() (core.modules.scheduler.LRScheduler method) steps (core.components.calculate.adsorbml_runner.AdsorbMLRunner attribute) (core.components.calculate.adsorption_runner.AdsorptionRunner attribute) (core.components.calculate.nve_md_runner.NVEMDRunner attribute) store() (core.modules.exponential_moving_average.ExponentialMovingAverage method) stress_reshape_transform() (in module core.modules.transforms) StructureGenerator (class in data.oc.structure_generator) subfolder (core.calculate.pretrained_mlip.HuggingFaceCheckpoint attribute) submit_adsorbate_slab_relaxations() (ocpapi.Client method) (ocpapi.client.Client method) (ocpapi.client.client.Client method) Submitit (class in core._cli) 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) (core.modules.loss.DDPMTLoss method) sum_partitions() (in module core.graph.radius_graph_pbc) 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) SwiGLU (class in core.models.uma.nn.activation) 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.collaters.simple_collater) (in module core.datasets.mt_concat_dataset) tag_surface_atoms() (in module data.oc.core.slab) tags (core.datasets.atomic_data.AtomicData 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) target_constant_shape() (in module core.datasets.target_metadata_guesser) target_data (core.components.benchmark.benchmark_reducer.JsonDFReducer attribute) (core.components.benchmark.JsonDFReducer attribute) target_data_key (core.components.benchmark.adsorbml_reducer.AdsorbMLReducer attribute) (core.components.benchmark.adsorption_reducer.AdsorptionReducer attribute) target_data_keys (core.components.benchmark.benchmark_reducer.JsonDFReducer attribute) (core.components.benchmark.JsonDFReducer attribute) target_embedding (core.models.uma.escn_md.eSCNMDBackbone 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 (class in core.units.mlip_unit.mlip_unit) task (core.modules.evaluator.Evaluator attribute) task_config (core.datasets.collaters.mt_collater.MTCollater attribute) task_metrics (core.modules.evaluator.Evaluator attribute) task_name (core.calculate.ase_calculator.FAIRChemCalculator property) (core.datasets.atomic_data.AtomicData property) task_primary_metric (core.modules.evaluator.Evaluator attribute) tasks (core.units.mlip_unit.mlip_unit.MLIPEvalUnit attribute) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) (core.units.mlip_unit.predict.MLIPPredictUnit attribute) tasks_config (core.units.mlip_unit.api.inference.MLIPInferenceCheckpoint attribute) TCP (core._cli.DistributedInitMethod attribute) temp_split_string (in module data.odac.promising_mof.promising_mof_energies.energy) tensor_or_int_to_tensor() (in module core.datasets.atomic_data) tensor_stats() (in module core.common.utils) TensorboardLogger (class in core.common.logger) tf32 (core.units.mlip_unit.api.inference.InferenceSettings attribute) tf32_context_manager() (in module core.units.mlip_unit.utils) there_is_overlap() (in module data.oc.core.adsorbate_slab_config) threshold (core.components.benchmark.adsorbml_reducer.AdsorbMLReducer attribute) THz_to_K (in module core.components.calculate.recipes.phonons) tile_and_tag_atoms() (in module data.oc.core.slab) tile_atoms() (in module data.oc.core.slab) time_step (core.components.calculate.nve_md_runner.NVEMDRunner attribute) timeiters (core.components.benchmark.uma_speed_benchmark.InferenceBenchRunner attribute) timeout_hr (core._cli.SlurmConfig attribute) timestamp_id (core._cli.JobConfig attribute) TM23_TEMP (in module core.components.calculate.nve_md_runner) to() (core.datasets.atomic_data.AtomicData method) to_ase() (core.datasets.atomic_data.AtomicData method) 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_ase_single() (core.datasets.atomic_data.AtomicData method) to_dict() (core.datasets.atomic_data.AtomicData method) to_grid() (core.models.uma.common.so3.SO3_Grid 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) total (core.units.mlip_unit._metrics.Metrics attribute) total_atoms (core.units.mlip_unit.mlip_unit.MLIPEvalUnit attribute) total_loss_metrics (core.units.mlip_unit.mlip_unit.MLIPEvalUnit attribute) total_runtime (core.units.mlip_unit.mlip_unit.MLIPEvalUnit attribute) total_size (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler attribute) trace_handler() (in module core.components.benchmark.uma_speed_benchmark) train_dataloader (core.components.train.train_runner.TrainEvalRunner attribute) train_eval_unit (core.components.train.train_runner.TrainEvalRunner attribute) train_on_free_atoms (core.units.mlip_unit.mlip_unit.Task attribute) train_step() (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit method) train_strategy (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) train_test_val_split() (in module core.common.tutorial_utils) TrainCheckpointCallback (class in core.components.train.train_runner) TrainEvalRunner (class in core.components.train.train_runner) TrainStrategy (class in core.units.mlip_unit.mlip_unit) trans1x_transform() (in module core.modules.transforms) TRANSFER_REACTION_DB_PATH (in module cattsunami.databases) transforms (core.datasets.ase_datasets.AseAtomsDataset 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) U ui_url (ocpapi.AdsorbateSlabRelaxations attribute) (ocpapi.workflows.adsorbates.AdsorbateSlabRelaxations attribute) (ocpapi.workflows.AdsorbateSlabRelaxations attribute) UMATask (class in core.units.mlip_unit.api.inference) uncompress_data() (in module core.scripts.download_data) undo_refs() (core.modules.normalization.element_references.ElementReferences method) 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) UNIT_INFERENCE_CHECKPOINT (in module core.units.mlip_unit.mlip_unit) UNIT_RESUME_CONFIG (in module core.units.mlip_unit.mlip_unit) unregister() (core.common.registry.Registry class method) UnsupportedAdsorbateException, [1], [2] UnsupportedBulkException, [1], [2] UnsupportedDatasetError UnsupportedModelException, [1], [2] unwrap_atoms() (in module cattsunami.core.autoframe) update() (core.modules.evaluator.Evaluator method) (core.modules.exponential_moving_average.ExponentialMovingAverage method) update_config() (in module core.scripts.migrate_checkpoint) update_configs() (in module core.units.mlip_unit.utils) update_dbs() (in module data.oc.databases.update) update_distance_map() (in module data.oc.core.multi_adsorbate_slab_config) update_pkls() (in module data.oc.databases.update) updated_dataset_sizes (core.datasets.mt_concat_dataset.ConcatDataset property) ur_corner (data.oc.utils.geometry.PlaneBoundTriclinicGeometry attribute) use_amp (core.models.base.HeadInterface property) use_cosine (core.models.utils.basis.FourierSmearing attribute) (core.models.utils.basis.SINESmearing attribute) use_cuda_graph_wigner (core.models.uma.escn_md.eSCNMDBackbone attribute) use_dataset_embedding (core.models.uma.escn_md.eSCNMDBackbone attribute) use_gp (core.common.test_utils.PGConfig attribute) V v0_check() (in module data.oc.experimental.utils) vacuum_size (data.oc.core.interface_config.InterfaceConfig attribute) (data.oc.core.InterfaceConfig attribute) validate() (core.datasets.atomic_data.AtomicData method) values() (core.datasets.atomic_data.AtomicData method) 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) vec_and_point_to_plane() (data.oc.utils.geometry.Geometry static method) verify_count() (in module core.scripts.download_data) VERSION (in module ocpapi.version) W w (core.models.uma.nn.activation.ScaledSwiGLU attribute) (core.models.uma.nn.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.modules.scheduler.CosineLRLambda attribute) warmup_lr_lambda() (in module core.modules.scheduler) watch() (core.common.logger.Logger method) (core.common.logger.TensorboardLogger method) (core.common.logger.WandBLogger method) (core.common.logger.WandBSingletonLogger method) weight (core.models.uma.nn.so3_layers.SO3_Linear attribute) wigner_cuda (core.units.mlip_unit.api.inference.InferenceSettings attribute) wigner_D() (in module core.models.uma.common.rotation) world_size (core.common.test_utils.PGConfig attribute) wrap_property (core.models.uma.escn_md.MLP_EFS_Head attribute) (core.models.uma.escn_moe.DatasetSpecificMoEWrapper attribute) (core.models.uma.escn_moe.DatasetSpecificSingleHeadWrapper attribute) 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_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_results() (core.components.calculate.adsorbml_runner.AdsorbMLRunner method) (core.components.calculate.adsorption_runner.AdsorptionRunner method) (core.components.calculate.adsorption_singlepoint_runner.AdsorptionSinglePointRunner method) (core.components.calculate.calculate_runner.CalculateRunner method) (core.components.calculate.CalculateRunner method) (core.components.calculate.elasticity_runner.ElasticityRunner method) (core.components.calculate.ElasticityRunner method) (core.components.calculate.kappa_runner.KappaRunner method) (core.components.calculate.nve_md_runner.NVEMDRunner method) (core.components.calculate.phonon_runner.MDRPhononRunner method) (core.components.calculate.relaxation_runner.RelaxationRunner method) (core.components.calculate.RelaxationRunner method) (core.components.calculate.singlepoint_runner.SinglePointRunner method) 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) Y y (core.components.runner.MockRunner attribute) YTOL (in module core.models.uma.common.rotation) (in module core.models.uma.common.rotation_cuda_graph) Z z (core.components.runner.MockRunner attribute) z_desorption (cattsunami.core.autoframe.AutoFrameDesorption attribute)