Index _ | A | C | D | E | F | G | I | L | M | O | P | R | S | T | U | V | W | Z _ __dict__ (metatrain.utils.data.combine_dataloaders.CombinedDataLoader attribute) __firstlineno__ (metatrain.utils.data.combine_dataloaders.CombinedDataLoader attribute) __len__() (metatrain.utils.data.combine_dataloaders.CombinedDataLoader method) __module__ (metatrain.utils.data.combine_dataloaders.CombinedDataLoader attribute) __static_attributes__ (metatrain.utils.data.combine_dataloaders.CombinedDataLoader attribute) __weakref__ (metatrain.utils.data.combine_dataloaders.CombinedDataLoader attribute) A ArchitectureError atomic_types (metatrain.utils.data.dataset.DatasetInfo property) average_by_num_atoms() (in module metatrain.utils.per_atom) C check_architecture_name() (in module metatrain.utils.architectures) check_architecture_options() (in module metatrain.utils.architectures) check_dataset_options() (in module metatrain.utils.omegaconf) check_datasets() (in module metatrain.utils.data.dataset) check_file_extension() (in module metatrain.utils.io) check_units() (in module metatrain.utils.omegaconf) collate_fn() (in module metatrain.utils.data.dataset) CombinedDataLoader (class in metatrain.utils.data.combine_dataloaders) CompositionModel (class in metatrain.utils.additive.composition) compute_gradient() (in module metatrain.utils.output_gradient) copy() (metatrain.utils.data.dataset.DatasetInfo method) CustomHelpFormatter (class in metatrain.cli.formatter) D DatasetInfo (class in metatrain.utils.data.dataset) default_device() (in module metatrain.utils.omegaconf) default_precision() (in module metatrain.utils.omegaconf) default_random_seed() (in module metatrain.utils.omegaconf) DiskDataset (class in metatrain.utils.data.dataset) DiskDatasetWriter (class in metatrain.utils.data.dataset) divide_by_num_atoms() (in module metatrain.utils.per_atom) dtype_to_str() (in module metatrain.utils.dtype) DummyLongRangeFeaturizer (class in metatrain.utils.long_range) E ev_to_mev() (in module metatrain.utils.units) eval_model() (in module metatrain.cli.eval) evaluate_model() (in module metatrain.utils.evaluate_model) expand_dataset_config() (in module metatrain.utils.omegaconf) export_model() (in module metatrain.cli.export) F finalize() (metatrain.utils.metrics.MAEAccumulator method) (metatrain.utils.metrics.RMSEAccumulator method) find_all_architectures() (in module metatrain.utils.architectures) forward() (metatrain.utils.additive.composition.CompositionModel method) (metatrain.utils.additive.zbl.ZBL method) (metatrain.utils.long_range.DummyLongRangeFeaturizer method) (metatrain.utils.long_range.LongRangeFeaturizer method) (metatrain.utils.scaler.Scaler method) G get_all_targets() (in module metatrain.utils.data.dataset) get_architecture_name() (in module metatrain.utils.architectures) get_architecture_path() (in module metatrain.utils.architectures) get_atomic_types() (in module metatrain.utils.data.dataset) get_cli_input() (in module metatrain.utils.logging) get_dataset() (in module metatrain.utils.data.get_dataset) get_default_hypers() (in module metatrain.utils.architectures) get_gradient_units() (in module metatrain.utils.units) get_pairwise_zbl() (metatrain.utils.additive.zbl.ZBL method) get_requested_neighbor_lists() (in module metatrain.utils.neighbor_lists) get_scales_dict() (metatrain.utils.scaler.Scaler method) get_selected_metric() (in module metatrain.utils.metrics) get_stats() (in module metatrain.utils.data.dataset) get_system_with_neighbor_lists() (in module metatrain.utils.neighbor_lists) get_target_info() (metatrain.utils.data.dataset.DiskDataset method) I import_architecture() (in module metatrain.utils.architectures) is_exported_file() (in module metatrain.utils.io) is_valid_target() (metatrain.utils.additive.composition.CompositionModel static method) (metatrain.utils.additive.zbl.ZBL static method) L load_model() (in module metatrain.utils.io) log() (metatrain.utils.logging.MetricLogger method) LongRangeFeaturizer (class in metatrain.utils.long_range) M MAEAccumulator (class in metatrain.utils.metrics) metatrain.cli.eval module metatrain.cli.export module metatrain.cli.formatter module metatrain.cli.train module metatrain.utils.additive.composition module metatrain.utils.additive.remove module metatrain.utils.additive.zbl module metatrain.utils.architectures module metatrain.utils.data.combine_dataloaders module metatrain.utils.data.dataset module metatrain.utils.data.get_dataset module metatrain.utils.data.system_to_ase module metatrain.utils.devices module metatrain.utils.dtype module metatrain.utils.errors module metatrain.utils.evaluate_model module metatrain.utils.external_naming module metatrain.utils.io module metatrain.utils.jsonschema module metatrain.utils.logging module metatrain.utils.long_range module metatrain.utils.loss module metatrain.utils.metrics module metatrain.utils.neighbor_lists module metatrain.utils.omegaconf module metatrain.utils.output_gradient module metatrain.utils.per_atom module metatrain.utils.scaler module metatrain.utils.transfer module metatrain.utils.units module MetricLogger (class in metatrain.utils.logging) module metatrain.cli.eval metatrain.cli.export metatrain.cli.formatter metatrain.cli.train metatrain.utils.additive.composition metatrain.utils.additive.remove metatrain.utils.additive.zbl metatrain.utils.architectures metatrain.utils.data.combine_dataloaders metatrain.utils.data.dataset metatrain.utils.data.get_dataset metatrain.utils.data.system_to_ase metatrain.utils.devices metatrain.utils.dtype metatrain.utils.errors metatrain.utils.evaluate_model metatrain.utils.external_naming metatrain.utils.io metatrain.utils.jsonschema metatrain.utils.logging metatrain.utils.long_range metatrain.utils.loss metatrain.utils.metrics metatrain.utils.neighbor_lists metatrain.utils.omegaconf metatrain.utils.output_gradient metatrain.utils.per_atom metatrain.utils.scaler metatrain.utils.transfer metatrain.utils.units O outputs (metatrain.utils.additive.composition.CompositionModel attribute) (metatrain.utils.scaler.Scaler attribute) P pick_devices() (in module metatrain.utils.devices) PREDICTIONS_WRITERS (in module metatrain.utils.data.writers) R read() (in module metatrain.utils.data.readers.ase) read_energy() (in module metatrain.utils.data.readers.ase) (in module metatrain.utils.data.readers.metatensor) read_generic() (in module metatrain.utils.data.readers.ase) (in module metatrain.utils.data.readers.metatensor) read_systems() (in module metatrain.utils.data) (in module metatrain.utils.data.readers.ase) (in module metatrain.utils.data.readers.metatensor) read_targets() (in module metatrain.utils.data) remove_additive() (in module metatrain.utils.additive.remove) remove_scale() (in module metatrain.utils.scaler) requested_neighbor_lists() (metatrain.utils.additive.zbl.ZBL method) restart() (metatrain.utils.additive.composition.CompositionModel method) (metatrain.utils.additive.zbl.ZBL method) (metatrain.utils.scaler.Scaler method) RMSEAccumulator (class in metatrain.utils.metrics) S Scaler (class in metatrain.utils.scaler) scales (metatrain.utils.scaler.Scaler attribute) setup_logging() (in module metatrain.utils.logging) system_to_ase() (in module metatrain.utils.data.system_to_ase) systems_and_targets_to_device() (in module metatrain.utils.transfer) systems_and_targets_to_dtype() (in module metatrain.utils.transfer) T TensorMapDictLoss (class in metatrain.utils.loss) TensorMapLoss (class in metatrain.utils.loss) to_external_name() (in module metatrain.utils.external_naming) to_internal_name() (in module metatrain.utils.external_naming) train_model() (in module metatrain.cli.train) (metatrain.utils.additive.composition.CompositionModel method) (metatrain.utils.scaler.Scaler method) U union() (metatrain.utils.data.dataset.DatasetInfo method) update() (metatrain.utils.data.dataset.DatasetInfo method) (metatrain.utils.metrics.MAEAccumulator method) (metatrain.utils.metrics.RMSEAccumulator method) V validate() (in module metatrain.utils.jsonschema) W weights (metatrain.utils.additive.composition.CompositionModel attribute) write_mts() (in module metatrain.utils.data.writers) write_predictions() (in module metatrain.utils.data.writers) write_sample() (metatrain.utils.data.dataset.DiskDatasetWriter method) write_xyz() (in module metatrain.utils.data.writers) Z ZBL (class in metatrain.utils.additive.zbl)