Index

_

__call__() (dipm.loss.loss.HuberLoss method) (dipm.loss.loss.Loss method) (dipm.loss.loss.MSELoss method) (dipm.loss.loss.WeightedEFSLoss method) (dipm.models.force_model.ForceModel method) (dipm.models.liten.models.LiTEN method) (dipm.models.mace.models.Mace method) (dipm.models.nequip.models.Nequip method) (dipm.models.predictor.ForceFieldPredictor method) (dipm.models.uma.models.UMA method) (dipm.models.visnet.models.Visnet method) (dipm.training.loggers.command_line.LineLogger method) (dipm.training.loggers.command_line.TableLogger method) (dipm.training.loggers.visual_tools.TensorBoardLogger method) (dipm.training.loggers.visual_tools.WandbLogger method) __getitem__() (dipm.data.chemical_datasets.dataset.ConcatDataset method) (dipm.data.chemical_datasets.dataset.Dataset method) (dipm.data.chemical_datasets.dataset.Subset method) (dipm.data.chemical_datasets.hdf5_dataset.Hdf5Dataset method) __init__() (dipm.data.chemical_datasets.dataset.ConcatDataset method) (dipm.data.chemical_datasets.dataset.Subset method) (dipm.data.chemical_datasets.hdf5_dataset.Hdf5Dataset method) (dipm.data.chemical_system.ChemicalSystem method) (dipm.data.dataset_info.DatasetInfo method) (dipm.data.graph_dataset_builder.GraphDatasetBuilder method) (dipm.data.helpers.atomic_number_table.AtomicNumberTable method) (dipm.data.helpers.data_prefetching.ParallelGraphDataset method) (dipm.data.helpers.data_prefetching.PrefetchIterator method) (dipm.data.helpers.graph_dataset.GraphDataset method) (dipm.loss.loss.HuberLoss method) (dipm.loss.loss.MSELoss method) (dipm.loss.loss.WeightedEFSLoss method) (dipm.simulation.state.SimulationState method) (dipm.training.configs.OptimizerConfig method) (dipm.training.configs.TrainingIOHandlerConfig method) (dipm.training.configs.TrainingLoopConfig method) (dipm.training.loggers.command_line.LineLogger method) (dipm.training.loggers.command_line.TableLogger method) (dipm.training.loggers.visual_tools.TensorBoardLogger method) (dipm.training.loggers.visual_tools.WandbLogger method) (dipm.training.optimizer.EMATracker method) (dipm.training.training_io_handler.TrainingIOHandler method) (dipm.training.training_loop.TrainingLoop method)

__iter__() (dipm.data.helpers.data_prefetching.ParallelGraphDataset method) (dipm.data.helpers.data_prefetching.PrefetchIterator method) (dipm.data.helpers.graph_dataset.GraphDataset method) __len__() (dipm.data.chemical_datasets.dataset.ConcatDataset method) (dipm.data.chemical_datasets.dataset.Dataset method) (dipm.data.chemical_datasets.dataset.Subset method) (dipm.data.chemical_datasets.hdf5_dataset.Hdf5Dataset method) (dipm.data.helpers.data_prefetching.ParallelGraphDataset method) (dipm.data.helpers.data_prefetching.PrefetchIterator method) (dipm.data.helpers.graph_dataset.GraphDataset method)

A

acc_steps (dipm.training.training_step.TrainingState attribute) act_type (dipm.models.uma.config.UMAConfig attribute) Activation (class in dipm.layers.activations) activation (dipm.models.liten.config.LiTENConfig attribute) (dipm.models.mace.config.MaceConfig attribute) (dipm.models.visnet.config.VisnetConfig attribute) ActivationType (class in dipm.models.uma.blocks) apply_weight_decay_mask (dipm.training.configs.OptimizerConfig attribute) atomic_charges (dipm.data.chemical_system.ChemicalSystem attribute) atomic_energies (dipm.models.liten.config.LiTENConfig attribute) (dipm.models.mace.config.MaceConfig attribute) (dipm.models.nequip.config.NequipConfig attribute) (dipm.models.uma.config.UMAConfig attribute) (dipm.models.visnet.config.VisnetConfig attribute)

atomic_energies_map (dipm.data.dataset_info.DatasetInfo attribute) atomic_numbers (dipm.data.chemical_system.ChemicalSystem attribute) (dipm.simulation.state.SimulationState attribute) atomic_species (dipm.data.chemical_system.ChemicalSystem attribute) AtomicNumberTable (class in dipm.data.helpers.atomic_number_table) attach_logger() (dipm.training.training_io_handler.TrainingIOHandler method) attn_activation (dipm.models.visnet.config.VisnetConfig attribute) avg_num_neighbors (dipm.data.dataset_info.DatasetInfo attribute) (dipm.models.mace.config.MaceConfig attribute) (dipm.models.nequip.config.NequipConfig attribute) avg_num_nodes (dipm.data.dataset_info.DatasetInfo attribute) avg_r_min (dipm.models.mace.config.MaceConfig attribute) avg_r_min_angstrom (dipm.data.dataset_info.DatasetInfo attribute)

B

batch_prefetch_num_devices (dipm.data.configs.GraphDatasetBuilderConfig attribute) batch_size (dipm.data.configs.GraphDatasetBuilderConfig attribute)

BEST_MODEL (dipm.training.training_io_handler.LogCategory attribute) best_model (dipm.training.training_loop.TrainingLoop attribute)

C

cache() (dipm.models.force_model.PrecallInterface method) cell (dipm.data.chemical_system.ChemicalSystem attribute) charge (dipm.data.chemical_system.ChemicalSystem attribute) ChemicalDatasetsConfig (class in dipm.data.configs) ChemicalSystem (class in dipm.data.chemical_system) CLEANUP_AFTER_CKPT_RESTORATION (dipm.training.training_io_handler.LogCategory attribute) clear_previous_checkpoints (dipm.training.configs.TrainingIOHandlerConfig attribute) compute_average_e0s_from_graphs() (in module dipm.data.helpers.atomic_energies) compute_avg_min_neighbor_distance() (in module dipm.data.helpers.neighbor_analysis) compute_avg_num_neighbors() (in module dipm.data.helpers.neighbor_analysis) compute_dataset_info_from_graphs() (in module dipm.data.dataset_info) compute_time_seconds (dipm.simulation.state.SimulationState attribute)

ConcatDataset (class in dipm.data.chemical_datasets.dataset) config (dipm.models.liten.models.LiTEN attribute) (dipm.models.mace.models.Mace attribute) (dipm.models.nequip.models.Nequip attribute) (dipm.models.uma.models.UMA attribute) (dipm.models.visnet.models.Visnet attribute) CONSTANT (dipm.simulation.enums.TemperatureScheduleMethod attribute) context_handler() (dipm.models.force_model.PrecallInterface static method) correlation (dipm.models.mace.config.MaceConfig attribute) create_datasets() (in module dipm.data.chemical_datasets.hdf5_dataset) create_graph_from_chemical_system() (in module dipm.data.helpers.graph_creation) cutoff_distance_angstrom (dipm.data.dataset_info.DatasetInfo attribute)

D

Dataset (class in dipm.data.chemical_datasets.dataset) dataset_info (dipm.data.graph_dataset_builder.GraphDatasetBuilder property) (dipm.models.liten.models.LiTEN attribute) (dipm.models.mace.models.Mace attribute) (dipm.models.nequip.models.Nequip attribute) (dipm.models.uma.models.UMA attribute) (dipm.models.visnet.models.Visnet attribute) dataset_splits (dipm.data.configs.ChemicalDatasetsConfig attribute) DatasetInfo (class in dipm.data.dataset_info) dipm module dipm.data module dipm.data.chemical_datasets module dipm.data.chemical_datasets.dataset module dipm.data.chemical_datasets.hdf5_dataset module dipm.data.chemical_datasets.utils module dipm.data.chemical_system module dipm.data.configs module dipm.data.dataset_info module dipm.data.graph_dataset_builder module dipm.data.helpers.atomic_energies module dipm.data.helpers.atomic_number_table module dipm.data.helpers.data_prefetching module dipm.data.helpers.data_split module dipm.data.helpers.dummy_init_graph module dipm.data.helpers.dynamically_batch module dipm.data.helpers.edge_vectors module dipm.data.helpers.graph_creation module dipm.data.helpers.graph_dataset module dipm.data.helpers.neighbor_analysis module dipm.data.helpers.neighborhood module dipm.layers module dipm.layers.activations module dipm.layers.escn.layernorm module dipm.layers.normalizations module dipm.layers.radial_basis module dipm.layers.radial_embeddings module dipm.loss module dipm.loss.loss module dipm.models module dipm.models.equiformer_v2.config module dipm.models.equiformer_v2.models module dipm.models.force_model module dipm.models.liten.config module

dipm.models.liten.models module dipm.models.mace.config module dipm.models.mace.models module dipm.models.nequip.config module dipm.models.nequip.models module dipm.models.predictor module dipm.models.uma.blocks module dipm.models.uma.config module dipm.models.uma.models module dipm.models.visnet.config module dipm.models.visnet.models module dipm.simulation module dipm.simulation.ase.ase_calculator module dipm.simulation.ase.ase_simulation_engine module dipm.simulation.batched_inference module dipm.simulation.configs module dipm.simulation.enums module dipm.simulation.jax_md.jax_md_simulation_engine module dipm.simulation.simulation_engine module dipm.simulation.state module dipm.simulation.temperature_scheduling module dipm.simulation.utils module dipm.training module dipm.training.configs module dipm.training.evaluation module dipm.training.loggers.command_line module dipm.training.loggers.visual_tools module dipm.training.optimizer module dipm.training.training_io_handler module dipm.training.training_loop module dipm.training.training_step module dipm.typing.graph_definition module dipm.typing.prediction module dipm.utils module dipm.utils.model_io module dipm.utils.no_pbc_cell module dipole (dipm.data.chemical_system.ChemicalSystem attribute) drop_unseen_elements (dipm.data.configs.GraphDatasetBuilderConfig attribute) dynamically_batch() (in module dipm.data.helpers.dynamically_batch)

E

edge_channels (dipm.models.uma.config.UMAConfig attribute) ema_decay (dipm.training.configs.TrainingIOHandlerConfig attribute) (dipm.training.configs.TrainingLoopConfig attribute) ema_tracker (dipm.training.training_step.TrainingState attribute) EMATracker (class in dipm.training.optimizer)

energy (dipm.data.chemical_system.ChemicalSystem attribute) (dipm.typing.prediction.Prediction attribute) EPOCH_START (dipm.training.training_io_handler.LogCategory attribute) epoch_to_restore (dipm.training.configs.TrainingIOHandlerConfig attribute) EVAL_METRICS (dipm.training.training_io_handler.LogCategory attribute)

F

FeedForwardType (class in dipm.models.uma.blocks) ff_type (dipm.models.uma.config.UMAConfig attribute) filter_systems_with_unseen_atoms_and_assign_atomic_species() (in module dipm.data.chemical_datasets.utils) final_learning_rate (dipm.training.configs.OptimizerConfig attribute) force_model (dipm.models.predictor.ForceFieldPredictor attribute)

ForceFieldPredictor (class in dipm.models.predictor) ForceModel (class in dipm.models.force_model) forces (dipm.data.chemical_system.ChemicalSystem attribute) (dipm.simulation.state.SimulationState attribute) (dipm.typing.prediction.Prediction attribute)

G

gate_nodes (dipm.models.mace.config.MaceConfig attribute) get_activation_fn() (in module dipm.layers.activations) get_default_mlip_optimizer() (in module dipm.training.optimizer) get_dummy_graph_for_model_init() (in module dipm.data.helpers.dummy_init_graph) get_edge_relative_vectors() (in module dipm.data.helpers.edge_vectors) get_edge_vectors() (in module dipm.data.helpers.edge_vectors) get_layernorm_layer() (in module dipm.layers.escn.layernorm) get_mlip_optimizer_chain_with_flexible_base_optimizer() (in module dipm.training.optimizer) get_model() (dipm.training.optimizer.EMATracker method) get_neighborhood() (in module dipm.data.helpers.neighborhood) get_no_pbc_cell() (in module dipm.utils.no_pbc_cell) get_radial_basis_fn() (in module dipm.layers.radial_basis)

get_radial_envelope_cls() (in module dipm.layers.radial_embeddings) get_splits() (dipm.data.graph_dataset_builder.GraphDatasetBuilder method) get_veclayernorm_fn() (in module dipm.layers.normalizations) grad_norm (dipm.training.configs.OptimizerConfig attribute) graph_cutoff_angstrom (dipm.data.configs.GraphDatasetBuilderConfig attribute) GraphDataset (class in dipm.data.helpers.graph_dataset) GraphDatasetBuilder (class in dipm.data.graph_dataset_builder) GraphDatasetBuilderConfig (class in dipm.data.configs) GraphEdges (class in dipm.typing.graph_definition) GraphGlobals (class in dipm.typing.graph_definition) GraphNodes (class in dipm.typing.graph_definition) grid_resolution (dipm.models.uma.config.UMAConfig attribute)

H

Hdf5Dataset (class in dipm.data.chemical_datasets.hdf5_dataset)

hidden_channels (dipm.models.uma.config.UMAConfig attribute) HuberLoss (class in dipm.loss.loss)

I

include_pseudotensors (dipm.models.mace.config.MaceConfig attribute) index_to_z() (dipm.data.helpers.atomic_number_table.AtomicNumberTable method)

init_learning_rate (dipm.training.configs.OptimizerConfig attribute) iterable (dipm.data.helpers.data_prefetching.PrefetchIterator attribute)

K

kinetic_energy (dipm.simulation.state.SimulationState attribute)

L

l_max (dipm.models.mace.config.MaceConfig attribute) (dipm.models.nequip.config.NequipConfig attribute) (dipm.models.visnet.config.VisnetConfig attribute) LayerNormType (class in dipm.layers.escn.layernorm) LINEAR (dipm.simulation.enums.TemperatureScheduleMethod attribute) LineLogger (class in dipm.training.loggers.command_line) LiTEN (class in dipm.models.liten.models)

LiTENConfig (class in dipm.models.liten.config) lmax (dipm.models.uma.config.UMAConfig attribute) load_model() (in module dipm.utils.model_io) local_model_output_dir (dipm.training.configs.TrainingIOHandlerConfig attribute) log() (dipm.training.training_io_handler.TrainingIOHandler method) log_interval (dipm.training.configs.TrainingLoopConfig attribute) LogCategory (class in dipm.training.training_io_handler) Loss (class in dipm.loss.loss)

M

Mace (class in dipm.models.mace.models) MaceConfig (class in dipm.models.mace.config) make_evaluation_step() (in module dipm.training.evaluation) make_train_step() (in module dipm.training.training_step) max_checkpoints_to_keep (dipm.training.configs.TrainingIOHandlerConfig attribute) max_n_edge (dipm.data.configs.GraphDatasetBuilderConfig attribute) max_n_node (dipm.data.configs.GraphDatasetBuilderConfig attribute) max_neighbors_per_atom (dipm.data.configs.GraphDatasetBuilderConfig attribute) MD (dipm.simulation.enums.SimulationType attribute) MINIMIZATION (dipm.simulation.enums.SimulationType attribute) mmax (dipm.models.uma.config.UMAConfig attribute) model (dipm.training.training_step.TrainingState attribute) module dipm dipm.data dipm.data.chemical_datasets dipm.data.chemical_datasets.dataset dipm.data.chemical_datasets.hdf5_dataset dipm.data.chemical_datasets.utils dipm.data.chemical_system dipm.data.configs dipm.data.dataset_info dipm.data.graph_dataset_builder dipm.data.helpers.atomic_energies dipm.data.helpers.atomic_number_table dipm.data.helpers.data_prefetching dipm.data.helpers.data_split dipm.data.helpers.dummy_init_graph dipm.data.helpers.dynamically_batch dipm.data.helpers.edge_vectors dipm.data.helpers.graph_creation dipm.data.helpers.graph_dataset dipm.data.helpers.neighbor_analysis dipm.data.helpers.neighborhood dipm.layers dipm.layers.activations dipm.layers.escn.layernorm dipm.layers.normalizations dipm.layers.radial_basis dipm.layers.radial_embeddings dipm.loss dipm.loss.loss dipm.models dipm.models.equiformer_v2.config dipm.models.equiformer_v2.models dipm.models.force_model dipm.models.liten.config dipm.models.liten.models dipm.models.mace.config dipm.models.mace.models dipm.models.nequip.config dipm.models.nequip.models dipm.models.predictor dipm.models.uma.blocks dipm.models.uma.config dipm.models.uma.models dipm.models.visnet.config dipm.models.visnet.models dipm.simulation dipm.simulation.ase.ase_calculator dipm.simulation.ase.ase_simulation_engine dipm.simulation.batched_inference dipm.simulation.configs dipm.simulation.enums dipm.simulation.jax_md.jax_md_simulation_engine dipm.simulation.simulation_engine dipm.simulation.state dipm.simulation.temperature_scheduling dipm.simulation.utils dipm.training dipm.training.configs dipm.training.evaluation dipm.training.loggers.command_line dipm.training.loggers.visual_tools dipm.training.optimizer dipm.training.training_io_handler dipm.training.training_loop dipm.training.training_step dipm.typing.graph_definition dipm.typing.prediction dipm.utils dipm.utils.model_io dipm.utils.no_pbc_cell

mole_dropout (dipm.models.uma.config.UMAConfig attribute) MSELoss (class in dipm.loss.loss)

N

Nequip (class in dipm.models.nequip.models) NequipConfig (class in dipm.models.nequip.config) node_irreps (dipm.models.nequip.config.NequipConfig attribute) node_symmetry (dipm.models.mace.config.MaceConfig attribute) norm_type (dipm.models.uma.config.UMAConfig attribute) num_batch_prefetch (dipm.data.configs.GraphDatasetBuilderConfig attribute) num_bessel (dipm.models.mace.config.MaceConfig attribute) (dipm.models.nequip.config.NequipConfig attribute) num_channels (dipm.models.liten.config.LiTENConfig attribute) (dipm.models.mace.config.MaceConfig attribute) (dipm.models.visnet.config.VisnetConfig attribute) num_epochs (dipm.training.configs.TrainingLoopConfig attribute) num_experts (dipm.models.uma.config.UMAConfig attribute)

num_gradient_accumulation_steps (dipm.training.configs.OptimizerConfig attribute) (dipm.training.configs.TrainingLoopConfig attribute) num_heads (dipm.models.liten.config.LiTENConfig attribute) (dipm.models.visnet.config.VisnetConfig attribute) num_layers (dipm.models.liten.config.LiTENConfig attribute) (dipm.models.mace.config.MaceConfig attribute) (dipm.models.nequip.config.NequipConfig attribute) (dipm.models.uma.config.UMAConfig attribute) (dipm.models.visnet.config.VisnetConfig attribute) num_rbf (dipm.models.liten.config.LiTENConfig attribute) (dipm.models.uma.config.UMAConfig attribute) (dipm.models.visnet.config.VisnetConfig attribute) num_readout_heads (dipm.models.mace.config.MaceConfig attribute) num_steps (dipm.training.training_step.TrainingState attribute)

O

optimizer (dipm.training.training_step.TrainingState attribute)

OptimizerConfig (class in dipm.training.configs)

P

parallel (dipm.data.configs.ChemicalDatasetsConfig attribute) ParallelGraphDataset (class in dipm.data.helpers.data_prefetching) pbc (dipm.data.chemical_system.ChemicalSystem attribute) peak_learning_rate (dipm.training.configs.OptimizerConfig attribute) polymomial_degree (dipm.models.mace.config.MaceConfig attribute) positions (dipm.data.chemical_system.ChemicalSystem attribute) (dipm.simulation.state.SimulationState attribute)

precall() (dipm.models.force_model.PrecallInterface method) PrecallInterface (class in dipm.models.force_model) predict_stress (dipm.models.predictor.ForceFieldPredictor attribute) Prediction (class in dipm.typing.prediction) PrefetchIterator (class in dipm.data.helpers.data_prefetching) prepare_datasets() (dipm.data.graph_dataset_builder.GraphDatasetBuilder method) preprocess_fn (dipm.data.helpers.data_prefetching.PrefetchIterator attribute) pressure (dipm.typing.prediction.Prediction attribute)

Q

queue (dipm.data.helpers.data_prefetching.PrefetchIterator attribute)

R

radial_envelope (dipm.models.mace.config.MaceConfig attribute) (dipm.models.nequip.config.NequipConfig attribute) radial_net_n_hidden (dipm.models.nequip.config.NequipConfig attribute) radial_net_n_layers (dipm.models.nequip.config.NequipConfig attribute) radial_net_nonlinearity (dipm.models.nequip.config.NequipConfig attribute) RadialBasis (class in dipm.layers.radial_basis) RadialEnvelope (class in dipm.layers.radial_embeddings) readout_irreps (dipm.models.mace.config.MaceConfig attribute) release() (dipm.data.chemical_datasets.dataset.ConcatDataset method) (dipm.data.chemical_datasets.dataset.Dataset method) (dipm.data.chemical_datasets.dataset.Subset method) (dipm.data.chemical_datasets.hdf5_dataset.Hdf5Dataset method)

restore_checkpoint_if_exists (dipm.training.configs.TrainingIOHandlerConfig attribute) restore_optimizer_state (dipm.training.configs.TrainingIOHandlerConfig attribute) restore_training_state() (dipm.training.training_io_handler.TrainingIOHandler method) run() (dipm.training.training_loop.TrainingLoop method) run_batched_inference() (in module dipm.simulation.batched_inference) run_eval_at_start (dipm.training.configs.TrainingLoopConfig attribute) run_evaluation() (in module dipm.training.evaluation)

S

save_checkpoint() (dipm.training.training_io_handler.TrainingIOHandler method) save_dataset_info() (dipm.training.training_io_handler.TrainingIOHandler method) save_model() (in module dipm.utils.model_io) scalar_mlp_std (dipm.models.nequip.config.NequipConfig attribute) scaling_mean (dipm.data.dataset_info.DatasetInfo attribute) scaling_stdev (dipm.data.dataset_info.DatasetInfo attribute) shuffle (dipm.data.configs.ChemicalDatasetsConfig attribute) SimulationState (class in dipm.simulation.state) SimulationType (class in dipm.simulation.enums)

species_embedding_dim (dipm.models.mace.config.MaceConfig attribute) sphere_channels (dipm.models.uma.config.UMAConfig attribute) spin (dipm.data.chemical_system.ChemicalSystem attribute) split_data_by_group() (in module dipm.data.helpers.data_split) split_data_randomly_by_group() (in module dipm.data.helpers.data_split) step (dipm.simulation.state.SimulationState attribute) stress (dipm.data.chemical_system.ChemicalSystem attribute) (dipm.typing.prediction.Prediction attribute) Subset (class in dipm.data.chemical_datasets.dataset) symmetric_tensor_product_basis (dipm.models.mace.config.MaceConfig attribute)

T

TableLogger (class in dipm.training.loggers.command_line) temperature (dipm.simulation.state.SimulationState attribute) TemperatureScheduleMethod (class in dipm.simulation.enums) TensorBoardLogger (class in dipm.training.loggers.visual_tools) test() (dipm.training.training_loop.TrainingLoop method) test_dataset_paths (dipm.data.configs.ChemicalDatasetsConfig attribute) TEST_METRICS (dipm.training.training_io_handler.LogCategory attribute) test_num_to_load (dipm.data.configs.ChemicalDatasetsConfig attribute) thread (dipm.data.helpers.data_prefetching.PrefetchIterator attribute) train_dataset_paths (dipm.data.configs.ChemicalDatasetsConfig attribute) TRAIN_METRICS (dipm.training.training_io_handler.LogCategory attribute)

train_num_to_load (dipm.data.configs.ChemicalDatasetsConfig attribute) trainable_rbf (dipm.models.liten.config.LiTENConfig attribute) (dipm.models.visnet.config.VisnetConfig attribute) training_state (dipm.training.training_loop.TrainingLoop attribute) TrainingIOHandler (class in dipm.training.training_io_handler) TrainingIOHandlerConfig (class in dipm.training.configs) TrainingLoop (class in dipm.training.training_loop) TrainingLoopConfig (class in dipm.training.configs) TrainingState (class in dipm.training.training_step) transition_steps (dipm.training.configs.OptimizerConfig attribute) TRIANGLE (dipm.simulation.enums.TemperatureScheduleMethod attribute)

U

UMA (class in dipm.models.uma.models) UMAConfig (class in dipm.models.uma.config) update() (dipm.training.optimizer.EMATracker method)

use_composition_embedding (dipm.models.uma.config.UMAConfig attribute) use_ema_params_for_eval (dipm.training.configs.TrainingLoopConfig attribute) use_formation_energies (dipm.data.configs.GraphDatasetBuilderConfig attribute)

V

valid_dataset_paths (dipm.data.configs.ChemicalDatasetsConfig attribute) valid_num_to_load (dipm.data.configs.ChemicalDatasetsConfig attribute) validate_cell_shape() (dipm.data.chemical_system.ChemicalSystem class method) validate_stress_shape() (dipm.data.chemical_system.ChemicalSystem class method) validate_variable_shapes() (dipm.data.chemical_system.ChemicalSystem method)

vecnorm_type (dipm.models.liten.config.LiTENConfig attribute) (dipm.models.visnet.config.VisnetConfig attribute) VecNormType (class in dipm.layers.normalizations) velocities (dipm.simulation.state.SimulationState attribute) Visnet (class in dipm.models.visnet.models) VisnetConfig (class in dipm.models.visnet.config)

W

WandbLogger (class in dipm.training.loggers.visual_tools) warmup_steps (dipm.training.configs.OptimizerConfig attribute)

weight (dipm.data.chemical_system.ChemicalSystem attribute) weight_decay (dipm.training.configs.OptimizerConfig attribute) WeightedEFSLoss (class in dipm.loss.loss)

Z

z_to_index() (dipm.data.helpers.atomic_number_table.AtomicNumberTable method)

z_to_index_map() (dipm.data.helpers.atomic_number_table.AtomicNumberTable method)