Index _ | A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W | Z _ __call__() (mlip.models.force_field.ForceField method) (mlip.models.loss.HuberLoss method) (mlip.models.loss.Loss method) (mlip.models.loss.MSELoss method) (mlip.models.loss.WeightedEFSLoss method) (mlip.models.mace.models.Mace method) (mlip.models.mlip_network.MLIPNetwork method) (mlip.models.nequip.models.Nequip method) (mlip.models.predictor.ForceFieldPredictor method) (mlip.models.visnet.models.Visnet method) __init__() (mlip.data.chemical_system.ChemicalSystem method) (mlip.data.chemical_systems_readers.chemical_systems_reader.ChemicalSystemsReader method) (mlip.data.chemical_systems_readers.combined_reader.CombinedReader method) (mlip.data.chemical_systems_readers.extxyz_reader.ExtxyzReader method) (mlip.data.chemical_systems_readers.hdf5_reader.Hdf5Reader method) (mlip.data.dataset_info.DatasetInfo method) (mlip.data.graph_dataset_builder.GraphDatasetBuilder method) (mlip.data.helpers.atomic_number_table.AtomicNumberTable method) (mlip.data.helpers.data_prefetching.ParallelGraphDataset method) (mlip.data.helpers.data_prefetching.PrefetchIterator method) (mlip.data.helpers.graph_dataset.GraphDataset method) (mlip.models.loss.HuberLoss method) (mlip.models.loss.MSELoss method) (mlip.models.loss.WeightedEFSLoss method) (mlip.simulation.ase.ase_simulation_engine.ASESimulationEngine method) (mlip.simulation.ase.mlip_ase_calculator.MLIPForceFieldASECalculator method) (mlip.simulation.simulation_engine.SimulationEngine method) (mlip.simulation.state.SimulationState method) (mlip.training.optimizer_config.OptimizerConfig method) (mlip.training.training_io_handler.TrainingIOHandler method) (mlip.training.training_io_handler.TrainingIOHandlerConfig method) (mlip.training.training_loop.TrainingLoop method) (mlip.training.training_loop_config.TrainingLoopConfig method) __iter__() (mlip.data.helpers.data_prefetching.ParallelGraphDataset method) (mlip.data.helpers.data_prefetching.PrefetchIterator method) (mlip.data.helpers.graph_dataset.GraphDataset method) __len__() (mlip.data.helpers.data_prefetching.ParallelGraphDataset method) (mlip.data.helpers.data_prefetching.PrefetchIterator method) (mlip.data.helpers.graph_dataset.GraphDataset method) _initialize() (mlip.simulation.simulation_engine.SimulationEngine method) A acc_steps (mlip.training.training_state.TrainingState attribute) Activation (class in mlip.models.options) activation (mlip.models.mace.config.MaceConfig attribute) (mlip.models.visnet.config.VisnetConfig attribute) allowed_atomic_numbers (mlip.models.force_field.ForceField property) apply_weight_decay_mask (mlip.training.optimizer_config.OptimizerConfig attribute) ASE (mlip.simulation.enums.SimulationBackend attribute) ASESimulationConfig (class in mlip.simulation.configs.ase_config) ASESimulationEngine (class in mlip.simulation.ase.ase_simulation_engine) atomic_energies (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) (mlip.models.visnet.config.VisnetConfig attribute) atomic_energies_map (mlip.data.dataset_info.DatasetInfo attribute) atomic_numbers (mlip.data.chemical_system.ChemicalSystem attribute) (mlip.simulation.state.SimulationState attribute) atomic_species (mlip.data.chemical_system.ChemicalSystem attribute) AtomicNumberTable (class in mlip.data.helpers.atomic_number_table) attach_logger() (mlip.simulation.ase.ase_simulation_engine.ASESimulationEngine method) (mlip.simulation.simulation_engine.SimulationEngine method) (mlip.training.training_io_handler.TrainingIOHandler method) attn_activation (mlip.models.visnet.config.VisnetConfig attribute) avg_num_neighbors (mlip.data.configs.GraphDatasetBuilderConfig attribute) (mlip.data.dataset_info.DatasetInfo attribute) (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) avg_r_min (mlip.models.mace.config.MaceConfig attribute) avg_r_min_angstrom (mlip.data.configs.GraphDatasetBuilderConfig attribute) (mlip.data.dataset_info.DatasetInfo attribute) B batch_prefetch_num_devices (mlip.data.configs.GraphDatasetBuilderConfig attribute) batch_size (mlip.data.configs.GraphDatasetBuilderConfig attribute) BEST_MODEL (mlip.training.training_io_handler.LogCategory attribute) box (mlip.simulation.configs.simulation_config.SimulationConfig attribute) C calculate() (mlip.simulation.ase.mlip_ase_calculator.MLIPForceFieldASECalculator method) cell (mlip.data.chemical_system.ChemicalSystem attribute) ChemicalSystem (class in mlip.data.chemical_system) ChemicalSystemsReader (class in mlip.data.chemical_systems_readers.chemical_systems_reader) ChemicalSystemsReaderConfig (class in mlip.data.configs) CLEANUP_AFTER_CKPT_RESTORATION (mlip.training.training_io_handler.LogCategory attribute) clear_previous_checkpoints (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) CombinedReader (class in mlip.data.chemical_systems_readers.combined_reader) compute_average_e0s_from_graphs() (in module mlip.data.helpers.atomic_energies) compute_avg_min_neighbor_distance() (in module mlip.data.helpers.neighbor_analysis) compute_avg_num_neighbors() (in module mlip.data.helpers.neighbor_analysis) compute_dataset_info_from_graphs() (in module mlip.data.dataset_info) compute_time_seconds (mlip.simulation.state.SimulationState attribute) config (mlip.models.force_field.ForceField property) (mlip.models.mace.models.Mace attribute) (mlip.models.nequip.models.Nequip attribute) (mlip.models.visnet.models.Visnet attribute) CONSTANT (mlip.simulation.enums.TemperatureScheduleMethod attribute) constant_schedule() (in module mlip.simulation.temperature_scheduling) correlation (mlip.models.mace.config.MaceConfig attribute) create_graph_from_atoms() (in module mlip.simulation.utils) create_graph_from_chemical_system() (in module mlip.data.helpers.graph_creation) cutoff_distance (mlip.models.force_field.ForceField property) cutoff_distance_angstrom (mlip.data.dataset_info.DatasetInfo attribute) D dataset_info (mlip.data.graph_dataset_builder.GraphDatasetBuilder property) (mlip.models.force_field.ForceField property) (mlip.models.mace.models.Mace attribute) (mlip.models.nequip.models.Nequip attribute) (mlip.models.visnet.models.Visnet attribute) DatasetInfo (class in mlip.data.dataset_info) dynamically_batch() (in module mlip.data.helpers.dynamically_batch) E edge_capacity_multiplier (mlip.simulation.configs.simulation_config.SimulationConfig attribute) ema_decay (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) (mlip.training.training_loop_config.TrainingLoopConfig attribute) ema_state (mlip.training.training_state.TrainingState attribute) EMAParameterTransformation (class in mlip.training.ema) EMAState (class in mlip.training.ema) end_temperature (mlip.simulation.configs.simulation_config.TemperatureScheduleConfig attribute) energy (mlip.data.chemical_system.ChemicalSystem attribute) (mlip.typing.prediction.Prediction attribute) epoch_to_restore (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) EVAL_METRICS (mlip.training.training_io_handler.LogCategory attribute) eval_num_graphs (mlip.training.training_loop_config.TrainingLoopConfig attribute) exponentially_moving_average() (in module mlip.training.ema) extras (mlip.training.training_state.TrainingState attribute) ExtxyzReader (class in mlip.data.chemical_systems_readers.extxyz_reader) F filter_systems_with_unseen_atoms_and_assign_atomic_species() (in module mlip.data.chemical_systems_readers.utils) final_learning_rate (mlip.training.optimizer_config.OptimizerConfig attribute) ForceField (class in mlip.models.force_field) ForceFieldPredictor (class in mlip.models.predictor) forces (mlip.data.chemical_system.ChemicalSystem attribute) (mlip.simulation.state.SimulationState attribute) (mlip.typing.prediction.Prediction attribute) friction (mlip.simulation.configs.ase_config.ASESimulationConfig attribute) from_mlip_network() (mlip.models.force_field.ForceField class method) G get_debiased_params() (in module mlip.training.ema) get_default_mlip_optimizer() (in module mlip.training.optimizer) get_dummy_graph_for_model_init() (in module mlip.data.helpers.dummy_init_graph) get_edge_relative_vectors() (in module mlip.data.helpers.edge_vectors) get_edge_vectors() (in module mlip.data.helpers.edge_vectors) get_mlip_optimizer_chain_with_flexible_base_optimizer() (in module mlip.training.optimizer) get_neighborhood() (in module mlip.data.helpers.neighborhood) get_no_pbc_cell() (in module mlip.utils.no_pbc_cell) get_splits() (mlip.data.graph_dataset_builder.GraphDatasetBuilder method) get_temperature_schedule() (in module mlip.simulation.temperature_scheduling) grad_norm (mlip.training.optimizer_config.OptimizerConfig attribute) graph_cutoff_angstrom (mlip.data.configs.GraphDatasetBuilderConfig attribute) GraphDataset (class in mlip.data.helpers.graph_dataset) GraphDatasetBuilder (class in mlip.data.graph_dataset_builder) GraphDatasetBuilderConfig (class in mlip.data.configs) GraphEdges (class in mlip.typing.graph_definition) GraphGlobals (class in mlip.typing.graph_definition) GraphNodes (class in mlip.typing.graph_definition) H Hdf5Reader (class in mlip.data.chemical_systems_readers.hdf5_reader) heating_period (mlip.simulation.configs.simulation_config.TemperatureScheduleConfig attribute) HuberLoss (class in mlip.models.loss) I include_pseudotensors (mlip.models.mace.config.MaceConfig attribute) index_to_z() (mlip.data.helpers.atomic_number_table.AtomicNumberTable method) init (mlip.training.ema.EMAParameterTransformation attribute) init() (mlip.models.force_field.ForceField class method) init_learning_rate (mlip.training.optimizer_config.OptimizerConfig attribute) iterable (mlip.data.helpers.data_prefetching.PrefetchIterator attribute) J JAX_MD (mlip.simulation.enums.SimulationBackend attribute) JaxMDSimulationConfig (class in mlip.simulation.configs.jax_md_config) K key (mlip.training.training_state.TrainingState attribute) kinetic_energy (mlip.simulation.state.SimulationState attribute) L l_max (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) (mlip.models.visnet.config.VisnetConfig attribute) LINEAR (mlip.simulation.enums.TemperatureScheduleMethod attribute) linear_schedule() (in module mlip.simulation.temperature_scheduling) load() (mlip.data.chemical_systems_readers.chemical_systems_reader.ChemicalSystemsReader method) (mlip.data.chemical_systems_readers.combined_reader.CombinedReader method) (mlip.data.chemical_systems_readers.extxyz_reader.ExtxyzReader method) (mlip.data.chemical_systems_readers.hdf5_reader.Hdf5Reader method) load_model_from_zip() (in module mlip.models.model_io) load_parameters_from_checkpoint() (in module mlip.models.params_loading) local_model_output_dir (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) log() (mlip.training.training_io_handler.TrainingIOHandler method) log_interval (mlip.simulation.configs.ase_config.ASESimulationConfig attribute) log_metrics_to_line() (in module mlip.training.training_loggers) log_metrics_to_table() (in module mlip.training.training_loggers) LogCategory (class in mlip.training.training_io_handler) Loss (class in mlip.models.loss) M Mace (class in mlip.models.mace.models) MaceConfig (class in mlip.models.mace.config) make_evaluation_step() (in module mlip.training.evaluation) make_train_step() (in module mlip.training.training_step) mask_optimizer_for_finetuning() (in module mlip.training.finetuning_utils) max_checkpoints_to_keep (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) max_force_convergence_threshold (mlip.simulation.configs.ase_config.ASESimulationConfig attribute) max_n_edge (mlip.data.configs.GraphDatasetBuilderConfig attribute) max_n_node (mlip.data.configs.GraphDatasetBuilderConfig attribute) max_temperature (mlip.simulation.configs.simulation_config.TemperatureScheduleConfig attribute) MD (mlip.simulation.enums.SimulationType attribute) method (mlip.simulation.configs.simulation_config.TemperatureScheduleConfig attribute) min_temperature (mlip.simulation.configs.simulation_config.TemperatureScheduleConfig attribute) MINIMIZATION (mlip.simulation.enums.SimulationType attribute) mlip module mlip.data module mlip.data.chemical_system module mlip.data.chemical_systems_readers module mlip.data.chemical_systems_readers.chemical_systems_reader module mlip.data.chemical_systems_readers.combined_reader module mlip.data.chemical_systems_readers.extxyz_reader module mlip.data.chemical_systems_readers.hdf5_reader module mlip.data.chemical_systems_readers.utils module mlip.data.configs module mlip.data.dataset_info module mlip.data.graph_dataset_builder module mlip.data.helpers.atomic_energies module mlip.data.helpers.atomic_number_table module mlip.data.helpers.data_prefetching module mlip.data.helpers.data_split module mlip.data.helpers.dummy_init_graph module mlip.data.helpers.dynamically_batch module mlip.data.helpers.edge_vectors module mlip.data.helpers.graph_creation module mlip.data.helpers.graph_dataset module mlip.data.helpers.neighbor_analysis module mlip.data.helpers.neighborhood module mlip.inference.batched_inference module mlip.models module mlip.models.force_field module mlip.models.loss module mlip.models.mace.config module mlip.models.mace.models module mlip.models.mlip_network module mlip.models.model_io module mlip.models.nequip.config module mlip.models.nequip.models module mlip.models.options module mlip.models.params_loading module mlip.models.params_transfer module mlip.models.predictor module mlip.models.visnet.config module mlip.models.visnet.models module mlip.simulation module mlip.simulation.ase.ase_simulation_engine module mlip.simulation.ase.mlip_ase_calculator module mlip.simulation.configs.ase_config module mlip.simulation.configs.jax_md_config module mlip.simulation.configs.simulation_config module mlip.simulation.enums module mlip.simulation.jax_md.jax_md_simulation_engine module mlip.simulation.simulation_engine module mlip.simulation.state module mlip.simulation.temperature_scheduling module mlip.simulation.utils module mlip.training module mlip.training.ema module mlip.training.evaluation module mlip.training.finetuning_utils module mlip.training.optimizer module mlip.training.optimizer_config module mlip.training.training_io_handler module mlip.training.training_loggers module mlip.training.training_loop module mlip.training.training_loop_config module mlip.training.training_state module mlip.training.training_step module mlip.typing.graph_definition module mlip.typing.prediction module mlip.utils.no_pbc_cell module mlip_network (mlip.models.predictor.ForceFieldPredictor attribute) MLIPForceFieldASECalculator (class in mlip.simulation.ase.mlip_ase_calculator) MLIPNetwork (class in mlip.models.mlip_network) module mlip mlip.data mlip.data.chemical_system mlip.data.chemical_systems_readers mlip.data.chemical_systems_readers.chemical_systems_reader mlip.data.chemical_systems_readers.combined_reader mlip.data.chemical_systems_readers.extxyz_reader mlip.data.chemical_systems_readers.hdf5_reader mlip.data.chemical_systems_readers.utils mlip.data.configs mlip.data.dataset_info mlip.data.graph_dataset_builder mlip.data.helpers.atomic_energies mlip.data.helpers.atomic_number_table mlip.data.helpers.data_prefetching mlip.data.helpers.data_split mlip.data.helpers.dummy_init_graph mlip.data.helpers.dynamically_batch mlip.data.helpers.edge_vectors mlip.data.helpers.graph_creation mlip.data.helpers.graph_dataset mlip.data.helpers.neighbor_analysis mlip.data.helpers.neighborhood mlip.inference.batched_inference mlip.models mlip.models.force_field mlip.models.loss mlip.models.mace.config mlip.models.mace.models mlip.models.mlip_network mlip.models.model_io mlip.models.nequip.config mlip.models.nequip.models mlip.models.options mlip.models.params_loading mlip.models.params_transfer mlip.models.predictor mlip.models.visnet.config mlip.models.visnet.models mlip.simulation mlip.simulation.ase.ase_simulation_engine mlip.simulation.ase.mlip_ase_calculator mlip.simulation.configs.ase_config mlip.simulation.configs.jax_md_config mlip.simulation.configs.simulation_config mlip.simulation.enums mlip.simulation.jax_md.jax_md_simulation_engine mlip.simulation.simulation_engine mlip.simulation.state mlip.simulation.temperature_scheduling mlip.simulation.utils mlip.training mlip.training.ema mlip.training.evaluation mlip.training.finetuning_utils mlip.training.optimizer mlip.training.optimizer_config mlip.training.training_io_handler mlip.training.training_loggers mlip.training.training_loop mlip.training.training_loop_config mlip.training.training_state mlip.training.training_step mlip.typing.graph_definition mlip.typing.prediction mlip.utils.no_pbc_cell MSELoss (class in mlip.models.loss) N Nequip (class in mlip.models.nequip.models) NequipConfig (class in mlip.models.nequip.config) node_irreps (mlip.models.nequip.config.NequipConfig attribute) node_symmetry (mlip.models.mace.config.MaceConfig attribute) num_batch_prefetch (mlip.data.configs.GraphDatasetBuilderConfig attribute) num_bessel (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) num_channels (mlip.models.mace.config.MaceConfig attribute) (mlip.models.visnet.config.VisnetConfig attribute) num_episodes (mlip.simulation.configs.jax_md_config.JaxMDSimulationConfig attribute) num_epochs (mlip.training.training_loop_config.TrainingLoopConfig attribute) num_gradient_accumulation_steps (mlip.training.optimizer_config.OptimizerConfig attribute) (mlip.training.training_loop_config.TrainingLoopConfig attribute) num_heads (mlip.models.visnet.config.VisnetConfig attribute) num_layers (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) (mlip.models.visnet.config.VisnetConfig attribute) num_rbf (mlip.models.visnet.config.VisnetConfig attribute) num_readout_heads (mlip.models.mace.config.MaceConfig attribute) num_species (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) (mlip.models.visnet.config.VisnetConfig attribute) num_steps (mlip.simulation.configs.simulation_config.SimulationConfig attribute) (mlip.training.training_state.TrainingState attribute) O optimizer_state (mlip.training.training_state.TrainingState attribute) OptimizerConfig (class in mlip.training.optimizer_config) P ParallelGraphDataset (class in mlip.data.helpers.data_prefetching) ParameterTransferImpossibleError (class in mlip.models.params_transfer) params (mlip.models.force_field.ForceField attribute) (mlip.training.training_state.TrainingState attribute) params_ema (mlip.training.ema.EMAState attribute) parse_activation() (in module mlip.models.options) parse_radial_basis() (in module mlip.models.options) parse_radial_envelope() (in module mlip.models.options) pbc (mlip.data.chemical_system.ChemicalSystem attribute) peak_learning_rate (mlip.training.optimizer_config.OptimizerConfig attribute) positions (mlip.data.chemical_system.ChemicalSystem attribute) (mlip.simulation.state.SimulationState attribute) predict_stress (mlip.models.predictor.ForceFieldPredictor attribute) Prediction (class in mlip.typing.prediction) predictor (mlip.models.force_field.ForceField attribute) PrefetchIterator (class in mlip.data.helpers.data_prefetching) prepare_datasets() (mlip.data.graph_dataset_builder.GraphDatasetBuilder method) preprocess_fn (mlip.data.helpers.data_prefetching.PrefetchIterator attribute) pressure (mlip.typing.prediction.Prediction attribute) Q queue (mlip.data.helpers.data_prefetching.PrefetchIterator attribute) R radial_envelope (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) radial_net_n_hidden (mlip.models.nequip.config.NequipConfig attribute) radial_net_n_layers (mlip.models.nequip.config.NequipConfig attribute) radial_net_nonlinearity (mlip.models.nequip.config.NequipConfig attribute) RadialBasis (class in mlip.models.options) RadialEnvelope (class in mlip.models.options) random_seed (mlip.training.training_loop_config.TrainingLoopConfig attribute) readout_irreps (mlip.models.mace.config.MaceConfig attribute) restore_checkpoint_if_exists (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) restore_optimizer_state (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) restore_training_state() (mlip.training.training_io_handler.TrainingIOHandler method) run() (mlip.simulation.ase.ase_simulation_engine.ASESimulationEngine method) (mlip.simulation.simulation_engine.SimulationEngine method) (mlip.training.training_loop.TrainingLoop method) run_batched_inference() (in module mlip.inference.batched_inference) run_eval_at_start (mlip.training.training_loop_config.TrainingLoopConfig attribute) run_evaluation() (in module mlip.training.evaluation) S save_checkpoint() (mlip.training.training_io_handler.TrainingIOHandler method) save_dataset_info() (mlip.training.training_io_handler.TrainingIOHandler method) save_debiased_ema (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) save_model_to_zip() (in module mlip.models.model_io) scalar_mlp_std (mlip.models.nequip.config.NequipConfig attribute) scaling_mean (mlip.data.dataset_info.DatasetInfo attribute) scaling_stdev (mlip.data.dataset_info.DatasetInfo attribute) simulation_type (mlip.simulation.configs.simulation_config.SimulationConfig attribute) SimulationBackend (class in mlip.simulation.enums) SimulationConfig (class in mlip.simulation.configs.simulation_config) SimulationEngine (class in mlip.simulation.simulation_engine) SimulationState (class in mlip.simulation.state) SimulationType (class in mlip.simulation.enums) snapshot_interval (mlip.simulation.configs.simulation_config.SimulationConfig attribute) split_data_by_group() (in module mlip.data.helpers.data_split) split_data_randomly() (in module mlip.data.helpers.data_split) split_data_randomly_by_group() (in module mlip.data.helpers.data_split) start_temperature (mlip.simulation.configs.simulation_config.TemperatureScheduleConfig attribute) step (mlip.simulation.state.SimulationState attribute) (mlip.training.ema.EMAState attribute) stress (mlip.data.chemical_system.ChemicalSystem attribute) (mlip.typing.prediction.Prediction attribute) stress_cell (mlip.typing.prediction.Prediction attribute) stress_forces (mlip.typing.prediction.Prediction attribute) subset() (mlip.data.helpers.graph_dataset.GraphDataset method) symmetric_tensor_product_basis (mlip.models.mace.config.MaceConfig attribute) T temperature (mlip.simulation.configs.simulation_config.TemperatureScheduleConfig attribute) (mlip.simulation.state.SimulationState attribute) temperature_kelvin (mlip.simulation.configs.ase_config.ASESimulationConfig attribute) (mlip.simulation.configs.jax_md_config.JaxMDSimulationConfig attribute) temperature_schedule_config (mlip.simulation.configs.ase_config.ASESimulationConfig attribute) (mlip.simulation.configs.jax_md_config.JaxMDSimulationConfig attribute) TemperatureScheduleConfig (class in mlip.simulation.configs.simulation_config) TemperatureScheduleMethod (class in mlip.simulation.enums) test() (mlip.training.training_loop.TrainingLoop method) test_dataset_paths (mlip.data.configs.ChemicalSystemsReaderConfig attribute) TEST_METRICS (mlip.training.training_io_handler.LogCategory attribute) test_num_to_load (mlip.data.configs.ChemicalSystemsReaderConfig attribute) thread (mlip.data.helpers.data_prefetching.PrefetchIterator attribute) timestep_fs (mlip.simulation.configs.ase_config.ASESimulationConfig attribute) (mlip.simulation.configs.jax_md_config.JaxMDSimulationConfig attribute) train_dataset_paths (mlip.data.configs.ChemicalSystemsReaderConfig attribute) TRAIN_METRICS (mlip.training.training_io_handler.LogCategory attribute) train_num_to_load (mlip.data.configs.ChemicalSystemsReaderConfig attribute) trainable_rbf (mlip.models.visnet.config.VisnetConfig attribute) training_state (mlip.training.training_loop.TrainingLoop attribute) TrainingIOHandler (class in mlip.training.training_io_handler) TrainingIOHandlerConfig (class in mlip.training.training_io_handler) TrainingLoop (class in mlip.training.training_loop) TrainingLoopConfig (class in mlip.training.training_loop_config) TrainingState (class in mlip.training.training_state) transfer_params() (in module mlip.models.params_transfer) transition_steps (mlip.training.optimizer_config.OptimizerConfig attribute) TRIANGLE (mlip.simulation.enums.TemperatureScheduleMethod attribute) triangle_schedule() (in module mlip.simulation.temperature_scheduling) U update (mlip.training.ema.EMAParameterTransformation attribute) use_ema_params_for_eval (mlip.training.training_loop_config.TrainingLoopConfig attribute) use_formation_energies (mlip.data.configs.GraphDatasetBuilderConfig attribute) V valid_dataset_paths (mlip.data.configs.ChemicalSystemsReaderConfig attribute) valid_num_to_load (mlip.data.configs.ChemicalSystemsReaderConfig attribute) validate_cell_shape() (mlip.data.chemical_system.ChemicalSystem class method) validate_stress_shape() (mlip.data.chemical_system.ChemicalSystem class method) validate_variable_shapes() (mlip.data.chemical_system.ChemicalSystem method) vecnorm_type (mlip.models.visnet.config.VisnetConfig attribute) VecNormType (class in mlip.models.options) velocities (mlip.simulation.state.SimulationState attribute) Visnet (class in mlip.models.visnet.models) VisnetConfig (class in mlip.models.visnet.config) W warmup_steps (mlip.training.optimizer_config.OptimizerConfig attribute) weight (mlip.data.chemical_system.ChemicalSystem attribute) weight_decay (mlip.training.optimizer_config.OptimizerConfig attribute) WeightedEFSLoss (class in mlip.models.loss) Z z_to_index() (mlip.data.helpers.atomic_number_table.AtomicNumberTable method) z_to_index_map() (mlip.data.helpers.atomic_number_table.AtomicNumberTable method)