Index _ | A | B | C | D | E | F | G | H | I | J | K | L | M | N | O | P | Q | R | S | T | U | V | W _ __call__() (mlip.models.blocks.AtomicEnergiesBlock method) (mlip.models.blocks.MaskPaddedNodeOutputsBlock method) (mlip.models.blocks.MLP method) (mlip.models.blocks.NodeEmbeddingBlock method) (mlip.models.blocks.RadialEmbeddingBlock method) (mlip.models.blocks.SpeciesAssignmentBlock method) (mlip.models.blocks.SphericalHarmonicsBlock method) (mlip.models.esen.blocks.EsenEmbeddingBlock method) (mlip.models.esen.layer.Edgewise method) (mlip.models.esen.layer.ESENLayer method) (mlip.models.esen.layer.SpectralAtomwise method) (mlip.models.esen.network.Esen method) (mlip.models.force_field.ForceField method) (mlip.models.loss.HuberLoss method) (mlip.models.loss.Loss method) (mlip.models.loss.LossTerm method) (mlip.models.loss.MSELoss method) (mlip.models.mace.blocks.MaceEmbeddingBlock method) (mlip.models.mace.layer.MaceLayer method) (mlip.models.mace.network.Mace method) (mlip.models.mlip_network.MLIPNetwork method) (mlip.models.nequip.blocks.NequipEmbeddingBlock method) (mlip.models.nequip.blocks.NequipMultiHeadReadoutBlock method) (mlip.models.nequip.layer.NequipLayer method) (mlip.models.nequip.network.Nequip method) (mlip.models.predictors.conservative_predictor.ConservativePredictor method) (mlip.models.predictors.hessian_predictor.HessianPredictor method) (mlip.models.predictors.predictor.ForceFieldPredictor method) (mlip.models.readout.MultiHeadReadoutBlock method) (mlip.models.readout.ReadoutBlock method) (mlip.models.visnet.blocks.VisnetEdgeEmbeddingBlock method) (mlip.models.visnet.blocks.VisnetEmbeddingBlock method) (mlip.models.visnet.blocks.VisnetMultiHeadReadoutBlock method) (mlip.models.visnet.blocks.VisnetNeighborEmbeddingBlock method) (mlip.models.visnet.layer.VisnetLayer method) (mlip.models.visnet.network.Visnet method) __init__() (mlip.data.chemical_system.ChemicalSystem method) (mlip.data.chemical_systems_readers.ase_atoms_reader.ASEAtomsReader method) (mlip.data.chemical_systems_readers.chemical_systems_reader.ChemicalSystemsReader 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.GraphDataset method) (mlip.data.graph_dataset_builder.GraphDatasetBuilder method) (mlip.data.helpers.combined_graph_dataset.CombinedGraphDataset method) (mlip.data.helpers.data_prefetching.ParallelGraphDataset method) (mlip.data.helpers.data_prefetching.PrefetchIterator method) (mlip.data.single_graph_dataset_builder.SingleGraphDatasetBuilder method) (mlip.models.loss.HuberLoss method) (mlip.models.loss.Loss method) (mlip.models.loss.MSELoss method) (mlip.simulation.ase.ase_simulation_engine.ASESimulationEngine method) (mlip.simulation.ase.mlip_ase_calculator.MLIPForceFieldASECalculator method) (mlip.simulation.jax_md.jax_md_simulation_engine.JaxMDSimulationEngine method) (mlip.simulation.simulation_engine.SimulationEngine method) (mlip.simulation.state.NEBSimulationState method) (mlip.simulation.state.SimulationState method) (mlip.simulation.ts_search.neb_simulation_engine.NEBSimulationEngine 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.graph_dataset.GraphDataset method) (mlip.data.helpers.combined_graph_dataset.CombinedGraphDataset method) (mlip.data.helpers.data_prefetching.ParallelGraphDataset method) (mlip.data.helpers.data_prefetching.PrefetchIterator method) __len__() (mlip.data.graph_dataset.GraphDataset method) (mlip.data.helpers.combined_graph_dataset.CombinedGraphDataset method) (mlip.data.helpers.data_prefetching.ParallelGraphDataset method) (mlip.data.helpers.data_prefetching.PrefetchIterator method) _initialize() (mlip.simulation.simulation_engine.SimulationEngine method) A acc_steps (mlip.training.training_state.TrainingState attribute) act_type (mlip.models.esen.config.EsenConfig attribute) (mlip.models.esen.layer.Edgewise attribute) Activation (class in mlip.models.options) activation (mlip.models.blocks.MLP attribute) (mlip.models.mace.config.MaceConfig attribute) (mlip.models.readout.MultiHeadReadoutBlock attribute) (mlip.models.readout.ReadoutBlock attribute) (mlip.models.visnet.blocks.VisnetMultiHeadReadoutBlock attribute) (mlip.models.visnet.config.VisnetConfig attribute) (mlip.models.visnet.layer.VisnetLayer attribute) add_atomic_energies (mlip.models.config.MLIPNetworkConfig attribute) (mlip.models.esen.config.EsenConfig attribute) (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) (mlip.models.visnet.config.VisnetConfig attribute) allowed_atomic_numbers (mlip.data.configs.GraphDatasetBuilderConfig attribute) (mlip.data.dataset_info.DatasetInfo property) (mlip.models.force_field.ForceField property) allowed_charges (mlip.data.configs.GraphDatasetBuilderConfig attribute) apply_inference_context_to_graph() (in module mlip.models.inference_context) apply_weight_decay_mask (mlip.training.optimizer_config.OptimizerConfig attribute) ASE (mlip.simulation.enums.SimulationBackend attribute) ASEAtomsReader (class in mlip.data.chemical_systems_readers.ase_atoms_reader) ASESimulationConfig (class in mlip.simulation.configs.ase_config) ASESimulationEngine (class in mlip.simulation.ase.ase_simulation_engine) assert_pytrees_match() (in module mlip.utils.multihost) assert_pytrees_match_across_hosts() (in module mlip.utils.multihost) atomic_energies_map (mlip.data.dataset_info.DatasetInfo attribute) atomic_energies_removed (mlip.data.dataset_info.DatasetInfo attribute) atomic_numbers (mlip.data.chemical_system.ChemicalSystem attribute) (mlip.graph.GraphNodes attribute) (mlip.simulation.state.SimulationState attribute) AtomicEnergiesBlock (class in mlip.models.blocks) atoms (mlip.simulation.ts_search.neb_simulation_engine.NEBSimulationEngine attribute) attach_logger() (mlip.simulation.ase.ase_simulation_engine.ASESimulationEngine method) (mlip.simulation.jax_md.jax_md_simulation_engine.JaxMDSimulationEngine method) (mlip.simulation.simulation_engine.SimulationEngine method) (mlip.training.training_io_handler.TrainingIOHandler method) attn_activation (mlip.models.visnet.config.VisnetConfig attribute) (mlip.models.visnet.layer.VisnetLayer attribute) available_properties (mlip.models.esen.network.Esen attribute) (mlip.models.visnet.network.Visnet 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.blocks.RadialEmbeddingBlock attribute) (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.blocks.NequipEmbeddingBlock attribute) avg_r_min_angstrom (mlip.data.configs.GraphDatasetBuilderConfig attribute) (mlip.data.dataset_info.DatasetInfo attribute) B barostat_update_interval (mlip.simulation.configs.ase_config.ASESimulationConfig attribute) (mlip.simulation.configs.jax_md_config.JaxMDSimulationConfig attribute) basis_width_scalar (mlip.models.blocks.RadialEmbeddingBlock attribute) batch_graphs() (in module mlip.graph.batching_helpers) batch_size (mlip.data.configs.GraphDatasetBuilderConfig attribute) BESSEL (mlip.models.options.RadialBasis attribute) BEST_MODEL (mlip.training.training_io_handler.LogCategory attribute) bfgs_alpha (mlip.simulation.configs.neb_config.NEBSimulationConfig attribute) bfgs_maxstep (mlip.simulation.configs.neb_config.NEBSimulationConfig attribute) box (mlip.simulation.configs.simulation_config.SimulationConfig attribute) BuilderMode (class in mlip.data.graph_dataset_builder) C calculate() (mlip.models.force_field.ForceField method) (mlip.simulation.ase.mlip_ase_calculator.MLIPForceFieldASECalculator method) cell (mlip.data.chemical_system.ChemicalSystem attribute) (mlip.graph.GraphGlobals attribute) (mlip.simulation.configs.simulation_config.SimulationLogOutputs attribute) (mlip.simulation.state.SimulationState attribute) charge (mlip.data.chemical_system.ChemicalSystem attribute) (mlip.graph.GraphGlobals attribute) (mlip.models.inference_context.InferenceContext attribute) checkpoint_dir (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) ChemicalSystem (class in mlip.data.chemical_system) ChemicalSystemsReader (class in mlip.data.chemical_systems_readers.chemical_systems_reader) CLEANUP_AFTER_CKPT_RESTORATION (mlip.training.training_io_handler.LogCategory attribute) clear_previous_checkpoints (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) climb (mlip.simulation.configs.neb_config.NEBSimulationConfig attribute) CombinedGraphDataset (class in mlip.data.helpers.combined_graph_dataset) 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_eval_metrics() (in module mlip.models.loss.eval_metrics) compute_forces_and_stress() (mlip.models.predictors.conservative_predictor.ConservativePredictor method) compute_sum_forces_subsample() (mlip.models.predictors.hessian_predictor.HessianPredictor method) compute_time_seconds (mlip.simulation.state.SimulationState attribute) config (mlip.models.esen.network.Esen attribute) (mlip.models.force_field.ForceField property) (mlip.models.mace.network.Mace attribute) (mlip.models.nequip.network.Nequip attribute) (mlip.models.visnet.network.Visnet attribute) Config (mlip.simulation.simulation_engine.SimulationEngine attribute) config (mlip.simulation.ts_search.neb_simulation_engine.NEBSimulationEngine attribute) ConservativePredictor (class in mlip.models.predictors.conservative_predictor) CONSTANT (mlip.simulation.enums.TemperatureScheduleMethod attribute) constant_schedule() (in module mlip.simulation.temperature_scheduling) continue_from_previous_run (mlip.simulation.configs.neb_config.NEBSimulationConfig attribute) convert_mse_to_rmse_in_logs() (in module mlip.training.training_loggers) correlation (mlip.models.mace.config.MaceConfig attribute) cosine_cutoff (mlip.models.esen.config.EsenConfig attribute) count_readout_heads() (in module mlip.models.params_transfer) create_device_mesh() (in module mlip.utils.multihost) create_dp_sharding() (in module mlip.utils.multihost) create_graph_from_atoms_and_edges() (in module mlip.simulation.jax_md.graph_creation) create_replicated_sharding() (in module mlip.utils.multihost) CUSTOM (mlip.data.graph_dataset_builder.BuilderMode attribute) cutoff_distance (mlip.models.force_field.ForceField property) D dataset_idx (mlip.graph.GraphGlobals attribute) (mlip.models.inference_context.InferenceContext attribute) dataset_info (mlip.data.graph_dataset_builder.GraphDatasetBuilder property) (mlip.data.single_graph_dataset_builder.SingleGraphDatasetBuilder property) (mlip.models.blocks.AtomicEnergiesBlock attribute) (mlip.models.blocks.SpeciesAssignmentBlock attribute) (mlip.models.esen.network.Esen attribute) (mlip.models.force_field.ForceField property) (mlip.models.mace.network.Mace attribute) (mlip.models.nequip.network.Nequip attribute) (mlip.models.visnet.network.Visnet attribute) dataset_name (mlip.data.dataset_info.DatasetInfo attribute) (mlip.models.inference_context.InferenceContext attribute) DatasetInfo (class in mlip.data.dataset_info) deterministic_scatter_ops (mlip.models.esen.config.EsenConfig attribute) (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) (mlip.models.visnet.blocks.VisnetEmbeddingBlock attribute) (mlip.models.visnet.blocks.VisnetNeighborEmbeddingBlock attribute) (mlip.models.visnet.config.VisnetConfig attribute) (mlip.models.visnet.layer.VisnetLayer attribute) dipole_moment (mlip.data.chemical_system.ChemicalSystem attribute) displ_fun (mlip.graph.GraphEdges attribute) dynamically_batch() (in module mlip.data.helpers.dynamically_batch) E edge_capacity_multiplier (mlip.simulation.configs.simulation_config.SimulationConfig attribute) edge_channels (mlip.models.esen.blocks.EsenEmbeddingBlock attribute) (mlip.models.esen.config.EsenConfig attribute) edge_channels_list (mlip.models.esen.blocks.EsenEmbeddingBlock attribute) (mlip.models.esen.layer.Edgewise attribute) edge_vectors() (mlip.graph.Graph method) edges (mlip.graph.Graph attribute) edges_long_range (mlip.graph.Graph attribute) Edgewise (class in mlip.models.esen.layer) 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) embed_activation (mlip.models.esen.config.EsenConfig attribute) (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) (mlip.models.visnet.config.VisnetConfig attribute) enable_async_checkpointing (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) end_temperature (mlip.simulation.configs.simulation_config.TemperatureScheduleConfig attribute) energy (mlip.data.chemical_system.ChemicalSystem attribute) (mlip.graph.GraphGlobals attribute) (mlip.typing.prediction.Prediction attribute) (mlip.typing.properties.Properties attribute) energy_head (mlip.models.predictors.predictor.ForceFieldPredictor attribute) ensure_no_unseen_total_charges (mlip.data.configs.GraphDatasetBuilderConfig attribute) epoch_to_restore (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) Esen (class in mlip.models.esen.network) EsenConfig (class in mlip.models.esen.config) EsenEmbeddingBlock (class in mlip.models.esen.blocks) ESENLayer (class in mlip.models.esen.layer) EVAL_METRICS (mlip.training.training_io_handler.LogCategory attribute) eval_num_graphs (mlip.training.training_loop_config.TrainingLoopConfig attribute) excluded_atomic_numbers (mlip.data.configs.GraphDatasetBuilderConfig attribute) excluded_charges (mlip.data.configs.GraphDatasetBuilderConfig attribute) EXPNORM (mlip.models.options.RadialBasis attribute) exponentially_moving_average() (in module mlip.training.ema) extras (mlip.data.chemical_system.ChemicalSystem attribute) (mlip.training.training_state.TrainingState attribute) ExtxyzReader (class in mlip.data.chemical_systems_readers.extxyz_reader) F feature_names (mlip.models.blocks.MaskPaddedNodeOutputsBlock attribute) features (mlip.graph.GraphEdges attribute) (mlip.graph.GraphGlobals attribute) (mlip.graph.GraphNodes attribute) (mlip.models.readout.MultiHeadReadoutBlock attribute) (mlip.models.readout.ReadoutBlock attribute) final_learning_rate (mlip.training.optimizer_config.OptimizerConfig attribute) fire_timestep (mlip.simulation.configs.neb_config.NEBSimulationConfig attribute) force_field (mlip.simulation.ts_search.neb_simulation_engine.NEBSimulationEngine attribute) ForceField (class in mlip.models.force_field) ForceFieldPredictor (class in mlip.models.predictors.predictor) forces (mlip.data.chemical_system.ChemicalSystem attribute) (mlip.graph.GraphNodes attribute) (mlip.simulation.configs.simulation_config.SimulationLogOutputs attribute) (mlip.simulation.state.SimulationState attribute) (mlip.typing.prediction.Prediction attribute) (mlip.typing.properties.Properties attribute) forces_real (mlip.simulation.state.NEBSimulationState attribute) friction (mlip.simulation.configs.ase_config.ASESimulationConfig attribute) from_ase_atoms() (mlip.data.chemical_system.ChemicalSystem class method) from_chemical_system() (mlip.graph.Graph class method) from_mlip_network() (mlip.models.force_field.ForceField class method) G gate_nodes (mlip.models.mace.config.MaceConfig attribute) gate_nonlinearities (mlip.models.nequip.config.NequipConfig attribute) GAUSS (mlip.models.options.RadialBasis attribute) get_dataset() (mlip.data.single_graph_dataset_builder.SingleGraphDatasetBuilder method) get_datasets() (mlip.data.graph_dataset_builder.GraphDatasetBuilder method) 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_energy_head() (mlip.models.force_field.ForceField class method) get_hessian_processing_functions() (in module mlip.data.helpers.hessian_utils) get_mlip_optimizer_chain_with_flexible_base_optimizer() (in module mlip.training.optimizer) get_neighborhood() (in module mlip.graph.neighborhood) get_predictor_class() (mlip.models.force_field.ForceField class method) get_temperature_schedule() (in module mlip.simulation.temperature_scheduling) globals (mlip.graph.Graph attribute) grad_norm (mlip.training.optimizer_config.OptimizerConfig attribute) Graph (class in mlip.graph) graph_cutoff_angstrom (mlip.data.configs.GraphDatasetBuilderConfig attribute) (mlip.data.dataset_info.DatasetInfo attribute) (mlip.models.blocks.RadialEmbeddingBlock attribute) (mlip.models.esen.blocks.EsenEmbeddingBlock attribute) (mlip.models.esen.layer.Edgewise attribute) (mlip.models.visnet.blocks.VisnetEmbeddingBlock attribute) (mlip.models.visnet.blocks.VisnetNeighborEmbeddingBlock attribute) (mlip.models.visnet.layer.VisnetLayer attribute) graph_mask() (mlip.graph.Graph method) GraphDataset (class in mlip.data.graph_dataset) GraphDatasetBuilder (class in mlip.data.graph_dataset_builder) GraphDatasetBuilderConfig (class in mlip.data.configs) GraphDatasetState (class in mlip.data.graph_dataset) GraphEdges (class in mlip.graph) GraphGlobals (class in mlip.graph) GraphNodes (class in mlip.graph) H Hdf5Reader (class in mlip.data.chemical_systems_readers.hdf5_reader) heating_period (mlip.simulation.configs.simulation_config.TemperatureScheduleConfig attribute) hessian (mlip.data.chemical_system.ChemicalSystem attribute) (mlip.graph.GraphNodes attribute) (mlip.typing.properties.Properties attribute) HessianPredictor (class in mlip.models.predictors.hessian_predictor) hidden_channels (mlip.models.esen.config.EsenConfig attribute) (mlip.models.esen.layer.Edgewise attribute) (mlip.models.esen.layer.SpectralAtomwise attribute) homogenize (mlip.data.configs.GraphDatasetBuilderConfig attribute) homogenize_graph_fields() (in module mlip.graph.batching_helpers) HuberLoss (class in mlip.models.loss) I include_pseudotensors (mlip.models.mace.config.MaceConfig attribute) inference_context (mlip.models.force_field.ForceField attribute) InferenceContext (class in mlip.models.inference_context) init (mlip.training.ema.EMAParameterTransformation attribute) init() (mlip.data.helpers.combined_graph_dataset.CombinedGraphDataset class method) (mlip.models.force_field.ForceField class method) init_learning_rate (mlip.training.optimizer_config.OptimizerConfig attribute) intra_epoch_max_to_keep (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) intra_epoch_save_every_n_steps (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) is_dummy_for_init (mlip.graph.GraphGlobals 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) JaxMDSimulationEngine (class in mlip.simulation.jax_md.jax_md_simulation_engine) K kernel_init (mlip.models.blocks.MLP attribute) (mlip.models.blocks.NodeEmbeddingBlock attribute) kinetic_energy (mlip.simulation.configs.simulation_config.SimulationLogOutputs attribute) (mlip.simulation.state.SimulationState attribute) L l_max (mlip.models.esen.blocks.EsenEmbeddingBlock attribute) (mlip.models.esen.config.EsenConfig attribute) (mlip.models.esen.layer.Edgewise attribute) (mlip.models.esen.layer.SpectralAtomwise attribute) (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.blocks.NequipEmbeddingBlock attribute) (mlip.models.nequip.config.NequipConfig attribute) (mlip.models.visnet.blocks.VisnetEmbeddingBlock attribute) (mlip.models.visnet.blocks.VisnetMultiHeadReadoutBlock attribute) (mlip.models.visnet.config.VisnetConfig attribute) (mlip.models.visnet.layer.VisnetLayer attribute) last_layer (mlip.models.visnet.layer.VisnetLayer attribute) layer_sizes (mlip.models.blocks.MLP attribute) learnable (mlip.models.blocks.AtomicEnergiesBlock attribute) (mlip.models.blocks.RadialEmbeddingBlock attribute) LINEAR (mlip.simulation.enums.TemperatureScheduleMethod attribute) linear_schedule() (in module mlip.simulation.temperature_scheduling) load() (mlip.data.chemical_systems_readers.ase_atoms_reader.ASEAtomsReader method) (mlip.data.chemical_systems_readers.chemical_systems_reader.ChemicalSystemsReader 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) 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) log_outputs (mlip.simulation.configs.ase_config.ASESimulationConfig attribute) (mlip.simulation.configs.jax_md_config.JaxMDSimulationConfig attribute) LogCategory (class in mlip.training.training_io_handler) long_range_cutoff_angstrom (mlip.data.configs.GraphDatasetBuilderConfig attribute) (mlip.data.dataset_info.DatasetInfo attribute) long_range_edge_vectors() (mlip.graph.Graph method) Loss (class in mlip.models.loss) LossTerm (class in mlip.models.loss) M m_max (mlip.models.esen.blocks.EsenEmbeddingBlock attribute) (mlip.models.esen.config.EsenConfig attribute) (mlip.models.esen.layer.Edgewise attribute) (mlip.models.esen.layer.SpectralAtomwise attribute) Mace (class in mlip.models.mace.network) MaceConfig (class in mlip.models.mace.config) MaceEmbeddingBlock (class in mlip.models.mace.blocks) MaceLayer (class in mlip.models.mace.layer) make_evaluation_step() (in module mlip.training.evaluation) make_train_step() (in module mlip.training.training_step) mapping_reduced (mlip.models.esen.blocks.EsenEmbeddingBlock attribute) (mlip.models.esen.layer.Edgewise attribute) MaskPaddedNodeOutputsBlock (class in mlip.models.blocks) max_force_convergence_threshold (mlip.simulation.configs.ase_config.ASESimulationConfig attribute) (mlip.simulation.configs.neb_config.NEBSimulationConfig attribute) max_n_edge (mlip.data.configs.GraphDatasetBuilderConfig attribute) max_n_edge_long_range (mlip.data.configs.GraphDatasetBuilderConfig attribute) max_n_node (mlip.data.configs.GraphDatasetBuilderConfig attribute) max_temperature (mlip.simulation.configs.simulation_config.TemperatureScheduleConfig attribute) max_to_keep (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) MD (mlip.simulation.enums.SimulationType attribute) md_integrator (mlip.simulation.configs.simulation_config.SimulationConfig attribute) MDIntegrator (class in mlip.simulation.enums) 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.ase_atoms_reader module mlip.data.chemical_systems_readers.chemical_systems_reader module mlip.data.chemical_systems_readers.extxyz_reader module mlip.data.chemical_systems_readers.hdf5_reader module mlip.data.configs module mlip.data.dataset_info module mlip.data.graph_dataset module mlip.data.graph_dataset_builder module mlip.data.helpers.atomic_energies module mlip.data.helpers.combined_graph_dataset 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.hessian_utils module mlip.data.helpers.neighbor_analysis module mlip.data.single_graph_dataset_builder module mlip.graph module mlip.graph.batching_helpers module mlip.graph.neighborhood module mlip.inference.batched_inference module mlip.models module mlip.models.blocks module mlip.models.config module mlip.models.esen.blocks module mlip.models.esen.config module mlip.models.esen.layer module mlip.models.esen.network module mlip.models.force_field module mlip.models.inference_context module mlip.models.loss module mlip.models.loss.eval_metrics module mlip.models.mace.blocks module mlip.models.mace.config module mlip.models.mace.layer module mlip.models.mace.network module mlip.models.mlip_network module mlip.models.model_io module mlip.models.nequip.blocks module mlip.models.nequip.config module mlip.models.nequip.layer module mlip.models.nequip.network module mlip.models.options module mlip.models.params_loading module mlip.models.params_transfer module mlip.models.predictors.conservative_predictor module mlip.models.predictors.hessian_predictor module mlip.models.predictors.predictor module mlip.models.readout module mlip.models.visnet.blocks module mlip.models.visnet.config module mlip.models.visnet.layer module mlip.models.visnet.network 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.neb_config module mlip.simulation.configs.simulation_config module mlip.simulation.enums module mlip.simulation.jax_md.graph_creation 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.ts_search.neb_simulation_engine module mlip.training module mlip.training.ema module mlip.training.evaluation 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.prediction module mlip.typing.properties module mlip.utils module mlip.utils.multihost module mlip_network (mlip.models.predictors.predictor.ForceFieldPredictor attribute) MLIPForceFieldASECalculator (class in mlip.simulation.ase.mlip_ase_calculator) MLIPNetwork (class in mlip.models.mlip_network) MLIPNetworkConfig (class in mlip.models.config) MLP (class in mlip.models.blocks) mlp_kernel_init (mlip.models.readout.MultiHeadReadoutBlock attribute) (mlip.models.readout.ReadoutBlock attribute) module mlip mlip.data mlip.data.chemical_system mlip.data.chemical_systems_readers mlip.data.chemical_systems_readers.ase_atoms_reader mlip.data.chemical_systems_readers.chemical_systems_reader mlip.data.chemical_systems_readers.extxyz_reader mlip.data.chemical_systems_readers.hdf5_reader mlip.data.configs mlip.data.dataset_info mlip.data.graph_dataset mlip.data.graph_dataset_builder mlip.data.helpers.atomic_energies mlip.data.helpers.combined_graph_dataset mlip.data.helpers.data_prefetching mlip.data.helpers.data_split mlip.data.helpers.dummy_init_graph mlip.data.helpers.dynamically_batch mlip.data.helpers.hessian_utils mlip.data.helpers.neighbor_analysis mlip.data.single_graph_dataset_builder mlip.graph mlip.graph.batching_helpers mlip.graph.neighborhood mlip.inference.batched_inference mlip.models mlip.models.blocks mlip.models.config mlip.models.esen.blocks mlip.models.esen.config mlip.models.esen.layer mlip.models.esen.network mlip.models.force_field mlip.models.inference_context mlip.models.loss mlip.models.loss.eval_metrics mlip.models.mace.blocks mlip.models.mace.config mlip.models.mace.layer mlip.models.mace.network mlip.models.mlip_network mlip.models.model_io mlip.models.nequip.blocks mlip.models.nequip.config mlip.models.nequip.layer mlip.models.nequip.network mlip.models.options mlip.models.params_loading mlip.models.params_transfer mlip.models.predictors.conservative_predictor mlip.models.predictors.hessian_predictor mlip.models.predictors.predictor mlip.models.readout mlip.models.visnet.blocks mlip.models.visnet.config mlip.models.visnet.layer mlip.models.visnet.network 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.neb_config mlip.simulation.configs.simulation_config mlip.simulation.enums mlip.simulation.jax_md.graph_creation mlip.simulation.jax_md.jax_md_simulation_engine mlip.simulation.simulation_engine mlip.simulation.state mlip.simulation.temperature_scheduling mlip.simulation.ts_search.neb_simulation_engine mlip.training mlip.training.ema mlip.training.evaluation 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.prediction mlip.typing.properties mlip.utils mlip.utils.multihost moe (mlip.models.esen.config.EsenConfig attribute) molecule_indices (mlip.simulation.configs.ase_config.ASESimulationConfig attribute) (mlip.simulation.configs.jax_md_config.JaxMDSimulationConfig attribute) MSELoss (class in mlip.models.loss) MULTI (mlip.data.graph_dataset_builder.BuilderMode attribute) MultiHeadReadoutBlock (class in mlip.models.readout) N n_edge (mlip.graph.Graph attribute) n_edge_long_range (mlip.graph.Graph attribute) n_node (mlip.graph.Graph attribute) neb_k (mlip.simulation.configs.neb_config.NEBSimulationConfig attribute) neb_method (mlip.simulation.configs.neb_config.NEBSimulationConfig attribute) NEBSimulationConfig (class in mlip.simulation.configs.neb_config) NEBSimulationEngine (class in mlip.simulation.ts_search.neb_simulation_engine) NEBSimulationState (class in mlip.simulation.state) Nequip (class in mlip.models.nequip.network) NequipConfig (class in mlip.models.nequip.config) NequipEmbeddingBlock (class in mlip.models.nequip.blocks) NequipLayer (class in mlip.models.nequip.layer) NequipMultiHeadReadoutBlock (class in mlip.models.nequip.blocks) node_mask() (mlip.graph.Graph method) node_symmetry (mlip.models.mace.config.MaceConfig attribute) NodeEmbeddingBlock (class in mlip.models.blocks) nodes (mlip.graph.Graph attribute) non_corrected_charge (mlip.graph.GraphGlobals attribute) norm_type (mlip.models.esen.config.EsenConfig attribute) normalize_activation (mlip.models.blocks.MLP attribute) NPT_MC_LANGEVIN (mlip.simulation.enums.MDIntegrator attribute) num_batch_prefetch_device (mlip.data.configs.GraphDatasetBuilderConfig attribute) num_batch_prefetch_host (mlip.data.configs.GraphDatasetBuilderConfig attribute) num_channels (mlip.models.blocks.NodeEmbeddingBlock attribute) (mlip.models.mace.config.MaceConfig attribute) (mlip.models.visnet.blocks.VisnetEdgeEmbeddingBlock attribute) (mlip.models.visnet.blocks.VisnetEmbeddingBlock attribute) (mlip.models.visnet.blocks.VisnetMultiHeadReadoutBlock attribute) (mlip.models.visnet.blocks.VisnetNeighborEmbeddingBlock attribute) (mlip.models.visnet.config.VisnetConfig attribute) (mlip.models.visnet.layer.VisnetLayer 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_graphs (mlip.data.dataset_info.DatasetInfo attribute) (mlip.graph.Graph attribute) num_graphs_processed (mlip.data.graph_dataset.GraphDatasetState attribute) num_heads (mlip.models.readout.MultiHeadReadoutBlock attribute) (mlip.models.visnet.blocks.VisnetMultiHeadReadoutBlock attribute) (mlip.models.visnet.config.VisnetConfig attribute) (mlip.models.visnet.layer.VisnetLayer attribute) num_images (mlip.simulation.configs.neb_config.NEBSimulationConfig attribute) num_layers (mlip.models.esen.config.EsenConfig attribute) (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) (mlip.models.visnet.config.VisnetConfig attribute) num_rbf (mlip.models.blocks.RadialEmbeddingBlock attribute) (mlip.models.esen.blocks.EsenEmbeddingBlock attribute) (mlip.models.esen.config.EsenConfig attribute) (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.blocks.NequipEmbeddingBlock attribute) (mlip.models.nequip.config.NequipConfig attribute) (mlip.models.visnet.blocks.VisnetEdgeEmbeddingBlock attribute) (mlip.models.visnet.blocks.VisnetEmbeddingBlock attribute) (mlip.models.visnet.blocks.VisnetNeighborEmbeddingBlock attribute) (mlip.models.visnet.config.VisnetConfig attribute) num_readout_heads (mlip.models.esen.config.EsenConfig attribute) (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) (mlip.models.visnet.config.VisnetConfig attribute) num_species (mlip.models.blocks.NodeEmbeddingBlock attribute) (mlip.models.esen.blocks.EsenEmbeddingBlock attribute) (mlip.models.esen.config.EsenConfig attribute) (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.blocks.NequipEmbeddingBlock attribute) (mlip.models.nequip.config.NequipConfig attribute) (mlip.models.visnet.blocks.VisnetEmbeddingBlock attribute) (mlip.models.visnet.blocks.VisnetNeighborEmbeddingBlock attribute) (mlip.models.visnet.config.VisnetConfig attribute) num_steps (mlip.simulation.configs.simulation_config.SimulationConfig attribute) (mlip.training.training_state.TrainingState attribute) NVT_LANGEVIN (mlip.simulation.enums.MDIntegrator attribute) O only_specific_processes() (in module mlip.utils.multihost) optimizer (mlip.simulation.configs.neb_config.NEBSimulationConfig attribute) optimizer_state (mlip.training.training_state.TrainingState attribute) OptimizerConfig (class in mlip.training.optimizer_config) output_kernel_init (mlip.models.blocks.MLP attribute) P pad_systems_hessians() (in module mlip.data.helpers.hessian_utils) pad_with_graphs() (in module mlip.graph.batching_helpers) 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_envelope() (in module mlip.models.options) partial_charges (mlip.data.chemical_system.ChemicalSystem attribute) (mlip.graph.GraphNodes attribute) (mlip.typing.prediction.Prediction attribute) (mlip.typing.properties.Properties attribute) pbc (mlip.data.chemical_system.ChemicalSystem attribute) peak_learning_rate (mlip.training.optimizer_config.OptimizerConfig attribute) POLYNOMIAL (mlip.models.options.RadialEnvelope attribute) positions (mlip.data.chemical_system.ChemicalSystem attribute) (mlip.graph.GraphNodes attribute) (mlip.simulation.configs.simulation_config.SimulationLogOutputs attribute) (mlip.simulation.state.SimulationState attribute) predict() (mlip.models.force_field.ForceField method) predict_partial_charges (mlip.models.esen.config.EsenConfig attribute) (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) (mlip.models.visnet.blocks.VisnetMultiHeadReadoutBlock attribute) (mlip.models.visnet.config.VisnetConfig attribute) Prediction (class in mlip.typing.prediction) predictor (mlip.models.force_field.ForceField attribute) PrefetchIterator (class in mlip.data.helpers.data_prefetching) prepare_experts_for_inference() (mlip.models.force_field.ForceField method) preprocess_fn (mlip.data.helpers.data_prefetching.PrefetchIterator attribute) pressure (mlip.graph.GraphGlobals attribute) (mlip.typing.prediction.Prediction attribute) pressure_bar (mlip.simulation.configs.ase_config.ASESimulationConfig attribute) (mlip.simulation.configs.jax_md_config.JaxMDSimulationConfig attribute) process_graph_hessian() (in module mlip.data.helpers.hessian_utils) Properties (class in mlip.typing.properties) property_name (mlip.models.loss.LossTerm attribute) Q queue (mlip.data.helpers.data_prefetching.PrefetchIterator attribute) R r_max (mlip.models.nequip.blocks.NequipEmbeddingBlock attribute) radial_basis (mlip.models.blocks.RadialEmbeddingBlock attribute) (mlip.models.esen.blocks.EsenEmbeddingBlock attribute) (mlip.models.esen.config.EsenConfig attribute) (mlip.models.visnet.config.VisnetConfig attribute) radial_envelope (mlip.models.blocks.RadialEmbeddingBlock attribute) (mlip.models.esen.blocks.EsenEmbeddingBlock attribute) (mlip.models.esen.config.EsenConfig attribute) (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.blocks.NequipEmbeddingBlock attribute) (mlip.models.nequip.config.NequipConfig attribute) radial_mlp_activation (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) radial_mlp_hidden (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) radial_mlp_variance_scale (mlip.models.nequip.config.NequipConfig attribute) RadialBasis (class in mlip.models.options) RadialEmbeddingBlock (class in mlip.models.blocks) RadialEnvelope (class in mlip.models.options) random_seed (mlip.training.training_loop_config.TrainingLoopConfig attribute) readout_irreps (mlip.models.mace.config.MaceConfig attribute) ReadoutBlock (class in mlip.models.readout) receivers (mlip.graph.Graph attribute) receivers_long_range (mlip.graph.Graph attribute) remove_systems_without_partial_charges (mlip.data.configs.GraphDatasetBuilderConfig attribute) replace() (mlip.data.graph_dataset.GraphDatasetState method) replace_config() (mlip.models.force_field.ForceField method) replace_edges() (mlip.graph.Graph method) replace_globals() (mlip.graph.Graph method) replace_inference_context() (mlip.models.force_field.ForceField method) replace_nodes() (mlip.graph.Graph method) replace_required_properties() (mlip.models.force_field.ForceField method) request_full_hessian() (mlip.graph.Graph method) required_properties (mlip.models.predictors.predictor.ForceFieldPredictor attribute) residual_connection_first_layer (mlip.models.mace.config.MaceConfig attribute) resolve() (mlip.models.inference_context.InferenceContext method) restore_checkpoint() (mlip.training.training_io_handler.TrainingIOHandler method) restore_checkpoint_if_exists (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) restore_dir (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) restore_optimizer_state (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) return_as_irreps (mlip.models.blocks.RadialEmbeddingBlock attribute) rng (mlip.data.graph_dataset.GraphDatasetState attribute) run() (mlip.simulation.ase.ase_simulation_engine.ASESimulationEngine method) (mlip.simulation.jax_md.jax_md_simulation_engine.JaxMDSimulationEngine method) (mlip.simulation.simulation_engine.SimulationEngine method) (mlip.simulation.ts_search.neb_simulation_engine.NEBSimulationEngine 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 sample_hessian_rows (mlip.graph.GraphGlobals attribute) 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) scaling_mean (mlip.data.dataset_info.DatasetInfo attribute) scaling_stdev (mlip.data.dataset_info.DatasetInfo attribute) select_head() (in module mlip.models.readout) senders (mlip.graph.Graph attribute) senders_long_range (mlip.graph.Graph attribute) set_none_charge_to_zero (mlip.simulation.configs.simulation_config.SimulationConfig attribute) set_none_charges_to_zero (mlip.data.configs.GraphDatasetBuilderConfig attribute) setup() (mlip.models.esen.blocks.EsenEmbeddingBlock method) (mlip.models.esen.layer.Edgewise method) (mlip.models.esen.layer.ESENLayer method) (mlip.models.esen.layer.SpectralAtomwise method) (mlip.models.esen.network.Esen method) (mlip.models.visnet.blocks.VisnetEdgeEmbeddingBlock method) (mlip.models.visnet.blocks.VisnetEmbeddingBlock method) (mlip.models.visnet.blocks.VisnetMultiHeadReadoutBlock method) (mlip.models.visnet.blocks.VisnetNeighborEmbeddingBlock method) (mlip.models.visnet.layer.VisnetLayer method) (mlip.models.visnet.network.Visnet method) shifts (mlip.graph.GraphEdges attribute) simulation_state_class (mlip.simulation.simulation_engine.SimulationEngine attribute) simulation_type (mlip.simulation.configs.neb_config.NEBSimulationConfig attribute) (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) SimulationLogOutputs (class in mlip.simulation.configs.simulation_config) SimulationState (class in mlip.simulation.state) SimulationType (class in mlip.simulation.enums) single_host_jax_and_orbax() (in module mlip.utils.multihost) SingleGraphDatasetBuilder (class in mlip.data.single_graph_dataset_builder) skip_atomic_energies_addition (mlip.models.blocks.AtomicEnergiesBlock attribute) snapshot_interval (mlip.simulation.configs.simulation_config.SimulationConfig attribute) SOFT (mlip.models.options.RadialEnvelope attribute) soft_normalization (mlip.models.mace.config.MaceConfig attribute) source_node_irreps (mlip.models.nequip.blocks.NequipMultiHeadReadoutBlock attribute) SpeciesAssignmentBlock (class in mlip.models.blocks) SpectralAtomwise (class in mlip.models.esen.layer) sphere_channels (mlip.models.esen.blocks.EsenEmbeddingBlock attribute) (mlip.models.esen.config.EsenConfig attribute) (mlip.models.esen.layer.Edgewise attribute) (mlip.models.esen.layer.SpectralAtomwise attribute) SphericalHarmonicsBlock (class in mlip.models.blocks) spin_multiplicity (mlip.data.chemical_system.ChemicalSystem attribute) (mlip.graph.GraphGlobals attribute) (mlip.models.inference_context.InferenceContext 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.graph.GraphGlobals attribute) (mlip.typing.prediction.Prediction attribute) (mlip.typing.properties.Properties attribute) subset() (mlip.data.graph_dataset.GraphDataset method) (mlip.data.helpers.combined_graph_dataset.CombinedGraphDataset method) symmetric_contraction_backend (mlip.models.mace.config.MaceConfig attribute) sync_string() (in module mlip.utils.multihost) SYSTEM_METRICS (mlip.training.training_io_handler.LogCategory attribute) T target_irreps (mlip.models.nequip.blocks.NequipEmbeddingBlock attribute) (mlip.models.nequip.config.NequipConfig attribute) temperature (mlip.simulation.configs.simulation_config.SimulationLogOutputs attribute) (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_METRICS (mlip.training.training_io_handler.LogCategory 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) to_prediction() (mlip.graph.Graph method) total_charge_set (mlip.data.dataset_info.DatasetInfo attribute) TRAIN_METRICS (mlip.training.training_io_handler.LogCategory attribute) trainable_rbf (mlip.models.esen.blocks.EsenEmbeddingBlock attribute) (mlip.models.visnet.blocks.VisnetEmbeddingBlock attribute) (mlip.models.visnet.config.VisnetConfig attribute) TRAINING (mlip.data.graph_dataset_builder.BuilderMode 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) true_fields() (mlip.typing.properties.Properties method) TS_SEARCH (mlip.simulation.enums.SimulationType attribute) U update (mlip.training.ema.EMAParameterTransformation attribute) update_edge_features() (mlip.graph.Graph method) update_global_features() (mlip.graph.Graph method) update_node_features() (mlip.graph.Graph method) use_bias (mlip.models.blocks.MLP attribute) use_coulomb_term (mlip.models.esen.config.EsenConfig attribute) (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) (mlip.models.visnet.config.VisnetConfig attribute) use_ema_params_for_eval (mlip.training.training_loop_config.TrainingLoopConfig attribute) use_equiv (mlip.models.readout.MultiHeadReadoutBlock attribute) (mlip.models.readout.ReadoutBlock attribute) use_formation_energies (mlip.data.configs.GraphDatasetBuilderConfig attribute) use_gaunt_tp_message_passing (mlip.models.mace.config.MaceConfig attribute) use_intra_epoch_checkpointing (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) use_layer_norm (mlip.models.blocks.MLP attribute) use_residual_connection (mlip.models.nequip.config.NequipConfig attribute) use_single_host_patch (mlip.training.training_io_handler.TrainingIOHandlerConfig attribute) use_total_charge_embedding (mlip.models.esen.config.EsenConfig attribute) (mlip.models.mace.config.MaceConfig attribute) (mlip.models.nequip.config.NequipConfig attribute) (mlip.models.visnet.config.VisnetConfig attribute) V validate_cell_shape() (mlip.data.chemical_system.ChemicalSystem class method) validate_properties() (mlip.models.force_field.ForceField 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.blocks.VisnetMultiHeadReadoutBlock attribute) (mlip.models.visnet.config.VisnetConfig attribute) (mlip.models.visnet.layer.VisnetLayer attribute) velocities (mlip.simulation.configs.simulation_config.SimulationLogOutputs attribute) (mlip.simulation.state.SimulationState attribute) Visnet (class in mlip.models.visnet.network) VisnetConfig (class in mlip.models.visnet.config) VisnetEdgeEmbeddingBlock (class in mlip.models.visnet.blocks) VisnetEmbeddingBlock (class in mlip.models.visnet.blocks) VisnetLayer (class in mlip.models.visnet.layer) VisnetMultiHeadReadoutBlock (class in mlip.models.visnet.blocks) VisnetNeighborEmbeddingBlock (class in mlip.models.visnet.blocks) W warmup_steps (mlip.training.optimizer_config.OptimizerConfig attribute) weight (mlip.data.chemical_system.ChemicalSystem attribute) (mlip.graph.GraphGlobals attribute) weight_decay (mlip.training.optimizer_config.OptimizerConfig attribute)