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) __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) __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) __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) __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) __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) _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) _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) _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) _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) _DATA_PARALLEL_GROUP (in module core.common.gp_utils) _dataset_sampling() (core.datasets.mt_concat_dataset.ConcatDataset static method) _ddp_mean() (core.modules.loss.DDPLoss method) (core.modules.loss.DDPMTLoss method) _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_supported() (in module core.common.data_parallel) _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_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_rotmat_and_wigner() (core.models.uma.escn_md.eSCNMDBackbone method) _get_slurm_env() (in module core._cli) _GRAPH_PARALLEL_GROUP (in module core.common.gp_utils) _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_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_scale_dict() (in module core.modules.scaling.compat) _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) _reduce() (in module core.common.gp_utils) _reduction() (core.modules.loss.DDPLoss method) (core.modules.loss.DDPMTLoss method) _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) _reset_calc_key_mapping() (core.calculate.ase_calculator.FAIRChemCalculator method) _reshard_fsdp() (in module core.units.mlip_unit.mlip_unit) _resolve_scale_factor_submodule() (in module core.common.utils) _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) _softmax() (in module core.models.uma.nn.mole) _split() (in module core.common.gp_utils) _split_tensor() (in module core.common.gp_utils) _Stats (class in core.modules.scaling.scale_factor) _T (in module core.common.typing) _tensor_to_split_partitions() (in module core.common.gp_utils) _train_batch() (in module core.modules.scaling.fit) _validate_charge_and_spin() (core.calculate.ase_calculator.FAIRChemCalculator 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) 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) 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) AdsorbMLReducer (class in core.components.benchmark.adsorbml_reducer) AdsorbMLRunner (class in core.components.calculate.adsorbml_runner) 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_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) 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) args (in module core.scripts.download_large_files) 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_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) 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_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) 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) BaseDataset (class in core.datasets.base_dataset) Basis (class in core.models.utils.basis) basis_type (core.models.utils.basis.Basis attribute) batch (core.datasets.atomic_data.AtomicData attribute) Batch (in module core.units.mlip_unit.mlip_unit) 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) blocks (core.models.uma.escn_md.eSCNMDBackbone attribute) broadcast() (in module core.common.distutils) broadcast_object_list() (in module core.common.distutils) 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) calc_property_to_model_key_mapping (core.calculate.ase_calculator.FAIRChemCalculator attribute) 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_elasticity() (in module core.components.calculate.recipes.elastic) calculate_phonon_frequencies() (in module core.components.calculate.recipes.phonons) 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) cell (core.datasets.atomic_data.AtomicData attribute) 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) checkpoints (core.calculate.pretrained_mlip.PretrainedModels attribute) 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) 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) 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) complex_idx() (core.models.uma.common.so3.CoefficientMapping method) compose_tensor() (in module core.models.uma.escn_md) 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) 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_path (core._cli.Metadata 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) 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 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_pairs() (in module core.components.calculate.pairwise_ct_runner) 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_masks() (in module core.models.uma.common.rotation_cuda_graph) create_normalizer() (in module core.modules.normalization.normalizer) 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) 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_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) DatasetEmbedding (class in core.models.uma.nn.embedding_dev) datasets (core.datasets.mt_concat_dataset.ConcatDataset attribute) (core.units.mlip_unit.mlip_unit.MLIPPredictUnit property) (core.units.mlip_unit.mlip_unit.Task attribute) 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) DEFAULT_CHARGE (in module core.units.mlip_unit.api.inference) 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) denorm() (core.modules.normalization.normalizer.Normalizer method) dereference() (core.modules.normalization.element_references.LinearReferences method) describe_fairchem() (in module core.common.tutorial_utils) detect_anomaly() (in module core.components.calculate.recipes.adsorbml) 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.mlip_unit.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.mlip_unit.MLIPPredictUnit property) disabled (core.common.data_parallel.BalancedBatchSampler attribute) displacement (core.components.calculate.kappa_runner.KappaRunner attribute) (core.components.calculate.phonon_runner.MDRPhononRunner attribute) distance_function (core.models.uma.escn_md.eSCNMDBackbone attribute) 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) 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) 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 (core.datasets.atomic_data.AtomicData 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_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) envelope (core.models.uma.escn_md_block.Edgewise attribute) (core.models.uma.nn.embedding_dev.EdgeDegreeEmbedding 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) F 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_sort_select_adslabs() (in module core.components.calculate.recipes.adsorbml) find_class() (core.scripts.migrate_checkpoint.RenameUnpickler method) find_new_module_name() (in module core.scripts.migrate_checkpoint) 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) fmax (core.components.calculate.adsorbml_runner.AdsorbMLRunner attribute) (core.components.calculate.adsorption_runner.AdsorptionRunner attribute) forces (core.datasets.atomic_data.AtomicData 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) 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_dict() (core.datasets.atomic_data.AtomicData class method) from_grid() (core.models.uma.common.so3.SO3_Grid 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) get() (core.common.registry.Registry class method) (core.datasets.atomic_data.AtomicData 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_canonical_config() (in module core._cli) get_checkpoint_format() (in module core.common.utils) get_class() (core.common.registry.Registry class method) get_cluster_name() (in module core.common.utils) 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.mlip_unit.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) get_dataloader() (in module core.components.common.dataloader_builder) get_dataset_class() (core.common.registry.Registry class method) get_deep() (in module core.common.utils) get_default_profiler_handler() (in module core.common.profiler_utils) get_device_for_local_rank() (in module core.common.distutils) 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_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_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_metrics_fn() (in module core.units.mlip_unit._metrics) get_model_class() (core.common.registry.Registry class method) get_most_recent_viable_checkpoint_path() (in module core.components.train.train_runner) 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_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_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_rotmat_and_wigner() (core.models.uma.common.rotation_cuda_graph.RotMatWignerCudaGraph method) get_subdirectories_sorted_by_time() (in module core.common.utils) 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 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) HuggingFaceCheckpoint (class in core.calculate.pretrained_mlip) HydraModel (class in core.models.base) HydraModelV2 (class in core.models.base) I 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_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.mlip_unit.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) 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) interaction() (core.common.test_utils.ForkedPdb method) 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) irreps (core.models.uma.nn.dropout.EquivariantDropout attribute) (core.models.uma.nn.dropout.EquivariantScalarsDropout attribute) irreps_sum() (in module core.models.utils.irreps) is_master() (in module core.common.distutils) 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) 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.mlip_unit.MLIPPredictUnit attribute) level (core.units.mlip_unit.mlip_unit.Task attribute) 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) 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.mlip_unit) 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.TrainEvalRunner 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() (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) 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) 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 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) 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_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_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) 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.mlip_unit.MLIPPredictUnit attribute) message (core.calculate.ase_calculator.AllZeroUnitCellError attribute) (core.calculate.ase_calculator.MixedPBCError attribute) (core.calculate.ase_calculator.NoAtoms attribute) Metadata (class in core._cli) metadata (core._cli.JobConfig attribute) (core.datasets.base_dataset.Subset 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) min_atoms (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler attribute) min_diff() (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) min_level (core.common.utils.SeverityLevelBetween attribute) 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.mlip_unit) 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) model (core.units.mlip_unit.mlip_unit.MLIPEvalUnit 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) module 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 MOLE (class in core.models.uma.nn.mole) mole_sizes (core.models.uma.nn.mole.MOLEGlobals attribute) 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.mlip_unit.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) N n (core.models.utils.basis.SphericalSmearing 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_weight_decay() (core.models.uma.escn_md.eSCNMDBackbone method) NoAtoms NONE_SLICE (in module core.modules.evaluator) (in module core.units.mlip_unit._metrics) none_throws() (in module core.common.typing) 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) num_array_jobs (core._cli.SchedulerConfig 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_sphere_samples (core.models.uma.escn_md.eSCNMDBackbone attribute) num_updates (core.modules.exponential_moving_average.ExponentialMovingAverage 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) 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) 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) 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) 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) 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) 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) parent_kwargs (core.models.uma.escn_moe.eSCNMDMoeBackbone attribute) parse_args() (in module core.scripts.download_large_files) parser (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) 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) place_on_relaxed_slab (core.components.calculate.adsorbml_runner.AdsorbMLRunner attribute) 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) 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) predict() (core.units.mlip_unit.mlip_unit.MLIPPredictUnit method) predict_step() (core.units.mlip_unit.mlip_unit.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) 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) 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) 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) rank (core.datasets.samplers.max_atom_distributed_sampler.MaxAtomDistributedBatchSampler attribute) ranks_per_node (core._cli.SchedulerConfig attribute) raw_job_id (core._cli.SlurmEnv 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_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) 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) 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_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) 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) 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) 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 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_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.components.train.train_runner.TrainEvalRunner 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.TrainEvalRunner 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.mlip_unit.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_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_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_runner_callbacks() (core.components.train.train_runner.TrainCheckpointCallback method) set_sampler_state() (in module core.units.mlip_unit.mlip_unit) 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) SeverityLevelBetween (class in core.common.utils) shadow_params (core.modules.exponential_moving_average.ExponentialMovingAverage attribute) shift (core.models.utils.activations.Act 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) SinglePointRunner (class in core.components.calculate.singlepoint_runner) SIREN (class in core.models.utils.basis) size_repr() (in module core.datasets.atomic_data) sklearn_scipy_installed (in module core.components.benchmark.omc_polymorph_reducer) 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) 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) 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) 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 (core.datasets.atomic_data.AtomicData attribute) stress_reshape_transform() (in module core.modules.transforms) subfolder (core.calculate.pretrained_mlip.HuggingFaceCheckpoint attribute) Submitit (class in core._cli) Subset (class in core.datasets.base_dataset) sum() (core.modules.loss.DDPLoss method) (core.modules.loss.DDPMTLoss method) sum_partitions() (in module core.graph.radius_graph_pbc) SwiGLU (class in core.models.uma.nn.activation) synchronize() (in module core.common.distutils) 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) tags (core.datasets.atomic_data.AtomicData 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) task_primary_metric (core.modules.evaluator.Evaluator attribute) tasks (core.units.mlip_unit.mlip_unit.MLIPEvalUnit attribute) (core.units.mlip_unit.mlip_unit.MLIPPredictUnit attribute) (core.units.mlip_unit.mlip_unit.MLIPTrainEvalUnit attribute) tasks_config (core.units.mlip_unit.api.inference.MLIPInferenceCheckpoint attribute) TCP (core._cli.DistributedInitMethod attribute) 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.mlip_unit) threshold (core.components.benchmark.adsorbml_reducer.AdsorbMLReducer attribute) THz_to_K (in module core.components.calculate.recipes.phonons) 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_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) 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) transforms (core.datasets.ase_datasets.AseAtomsDataset attribute) trim_tensor() (in module core.common.gp_utils) U 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) UniqueKeyLoader (class in core.common.utils) unregister() (core.common.registry.Registry class method) UnsupportedDatasetError 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.mlip_unit) updated_dataset_sizes (core.datasets.mt_concat_dataset.ConcatDataset property) 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 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) verify_count() (in module core.scripts.download_data) W w (core.models.uma.nn.activation.ScaledSwiGLU attribute) (core.models.uma.nn.activation.SwiGLU attribute) w0 (core.models.utils.basis.Sine attribute) 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_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) 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)