Index _ | A | B | C | D | E | F | G | H | I | K | 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 apply_random_augmentations() (metatrain.utils.augmentation.RotationalAugmenter method) ArchitectureError ASEWriter (class in metatrain.utils.data.writers) atomic_types (metatrain.utils.data.dataset.DatasetInfo property) average_by_num_atoms() (in module metatrain.utils.per_atom) B BaseTensorMapLoss (class in metatrain.utils.loss) batch_to() (in module metatrain.utils.transfer) 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) close() (metatrain.utils.logging.WandbHandler method) cls (metatrain.utils.loss.LossType property) CollateFn (class in metatrain.utils.data.dataset) CombinedDataLoader (class in metatrain.utils.data.combine_dataloaders) CompositionModel (class in metatrain.utils.additive.composition) compute() (metatrain.utils.loss.BaseTensorMapLoss method) (metatrain.utils.loss.LossAggregator method) (metatrain.utils.loss.LossInterface method) (metatrain.utils.loss.MaskedTensorMapLoss method) (metatrain.utils.loss.ScheduledLoss method) compute_flattened() (metatrain.utils.loss.BaseTensorMapLoss method) compute_gradient() (in module metatrain.utils.output_gradient) copy() (metatrain.utils.data.dataset.DatasetInfo method) create_loss() (in module metatrain.utils.loss) CSVFileHandler (class in metatrain.utils.logging) CustomHelpFormatter (class in metatrain.cli.formatter) CustomLogger (class in metatrain.utils.logging) D data() (metatrain.utils.logging.CustomLogger method) dataset_info (metatrain.utils.abc.ModelInterface attribute) DatasetInfo (class in metatrain.utils.data.dataset) default_device() (in module metatrain.utils.omegaconf) default_huber_loss_delta() (in module metatrain.utils.omegaconf) default_precision() (in module metatrain.utils.omegaconf) device (metatrain.utils.data.dataset.DatasetInfo property) DiskDataset (class in metatrain.utils.data.dataset) DiskDatasetWriter (class in metatrain.utils.data.writers) 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 EMAScheduler (class in metatrain.utils.loss) emit() (metatrain.utils.logging.CSVFileHandler method) (metatrain.utils.logging.WandbHandler method) emit_data() (metatrain.utils.logging.CSVFileHandler method) (metatrain.utils.logging.WandbHandler method) EPSILON (metatrain.utils.loss.EMAScheduler attribute) 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) expand_loss_config() (in module metatrain.utils.omegaconf) export() (metatrain.utils.abc.ModelInterface method) 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) finish() (metatrain.utils.data.writers.ASEWriter method) (metatrain.utils.data.writers.DiskDatasetWriter method) (metatrain.utils.data.writers.MetatensorWriter method) (metatrain.utils.data.writers.Writer method) forward() (metatrain.utils.abc.ModelInterface method) (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) from_config() (metatrain.utils.loss.LossInterface class method) from_key() (metatrain.utils.loss.LossType class 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_checkpoint() (metatrain.utils.abc.ModelInterface method) 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_random_inversion() (in module metatrain.utils.augmentation) get_random_rotation() (in module metatrain.utils.augmentation) 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) get_writer() (in module metatrain.utils.data.writers) gradient (metatrain.utils.loss.LossInterface attribute) H HUBER (metatrain.utils.loss.LossType attribute) human_readable() (in module metatrain.utils.logging) hypers (metatrain.utils.abc.ModelInterface attribute) (metatrain.utils.abc.TrainerInterface attribute) I import_architecture() (in module metatrain.utils.architectures) initialize() (metatrain.utils.loss.EMAScheduler method) (metatrain.utils.loss.WeightScheduler method) initialized (metatrain.utils.loss.WeightScheduler attribute) 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) K key (metatrain.utils.loss.LossType property) L load_checkpoint() (metatrain.utils.abc.ModelInterface class method) (metatrain.utils.abc.TrainerInterface class method) load_model() (in module metatrain.utils.io) log() (metatrain.utils.logging.MetricLogger method) LongRangeFeaturizer (class in metatrain.utils.long_range) loss_kwargs (metatrain.utils.loss.LossInterface attribute) LossAggregator (class in metatrain.utils.loss) LossInterface (class in metatrain.utils.loss) LossType (class in metatrain.utils.loss) M MAE (metatrain.utils.loss.LossType attribute) MAEAccumulator (class in metatrain.utils.metrics) MASKED_HUBER (metatrain.utils.loss.LossType attribute) MASKED_MAE (metatrain.utils.loss.LossType attribute) MASKED_MSE (metatrain.utils.loss.LossType attribute) MASKED_POINTWISE (metatrain.utils.loss.LossType attribute) MaskedTensorMapLoss (class in metatrain.utils.loss) metadata (metatrain.utils.abc.ModelInterface attribute) MetatensorWriter (class in metatrain.utils.data.writers) 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.augmentation 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.sum_over_atoms module metatrain.utils.transfer module metatrain.utils.units module MetricLogger (class in metatrain.utils.logging) model_from_checkpoint() (in module metatrain.utils.io) ModelInterface (class in metatrain.utils.abc) 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.augmentation 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.sum_over_atoms metatrain.utils.transfer metatrain.utils.units MSE (metatrain.utils.loss.LossType attribute) O outputs (metatrain.utils.additive.composition.CompositionModel attribute) P pick_devices() (in module metatrain.utils.devices) POINTWISE (metatrain.utils.loss.LossType attribute) 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) reduction (metatrain.utils.loss.LossInterface attribute) 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.abc.ModelInterface method) (metatrain.utils.additive.composition.CompositionModel method) (metatrain.utils.additive.zbl.ZBL method) (metatrain.utils.scaler.Scaler method) RMSEAccumulator (class in metatrain.utils.metrics) RotationalAugmenter (class in metatrain.utils.augmentation) S save_checkpoint() (metatrain.utils.abc.TrainerInterface method) Scaler (class in metatrain.utils.scaler) ScheduledLoss (class in metatrain.utils.loss) setup_logging() (in module metatrain.utils.logging) sum_over_atoms() (in module metatrain.utils.sum_over_atoms) supported_outputs() (metatrain.utils.abc.ModelInterface method) (metatrain.utils.additive.composition.CompositionModel method) (metatrain.utils.additive.zbl.ZBL method) sync_tensor_maps() (metatrain.utils.additive.composition.CompositionModel method) system_to_ase() (in module metatrain.utils.data.system_to_ase) T target (metatrain.utils.loss.LossInterface attribute) TensorMapHuberLoss (class in metatrain.utils.loss) TensorMapMAELoss (class in metatrain.utils.loss) TensorMapMaskedHuberLoss (class in metatrain.utils.loss) TensorMapMaskedMAELoss (class in metatrain.utils.loss) TensorMapMaskedMSELoss (class in metatrain.utils.loss) TensorMapMSELoss (class in metatrain.utils.loss) to() (metatrain.utils.data.dataset.DatasetInfo method) to_external_name() (in module metatrain.utils.external_naming) to_internal_name() (in module metatrain.utils.external_naming) train() (metatrain.utils.abc.TrainerInterface method) train_model() (in module metatrain.cli.train) (metatrain.utils.additive.composition.CompositionModel method) (metatrain.utils.scaler.Scaler method) trainer_from_checkpoint() (in module metatrain.utils.io) TrainerInterface (class in metatrain.utils.abc) U union() (metatrain.utils.data.dataset.DatasetInfo method) update() (metatrain.utils.data.dataset.DatasetInfo method) (metatrain.utils.loss.EMAScheduler method) (metatrain.utils.loss.WeightScheduler method) (metatrain.utils.metrics.MAEAccumulator method) (metatrain.utils.metrics.RMSEAccumulator method) upgrade_checkpoint() (metatrain.utils.abc.ModelInterface class method) (metatrain.utils.abc.TrainerInterface class method) V validate() (in module metatrain.utils.jsonschema) W WandbHandler (class in metatrain.utils.logging) weight (metatrain.utils.loss.LossInterface attribute) weights_to() (metatrain.utils.additive.composition.CompositionModel method) WeightScheduler (class in metatrain.utils.loss) write() (metatrain.utils.data.writers.ASEWriter method) (metatrain.utils.data.writers.DiskDatasetWriter method) (metatrain.utils.data.writers.MetatensorWriter method) (metatrain.utils.data.writers.Writer method) Writer (class in metatrain.utils.data.writers) Z ZBL (class in metatrain.utils.additive.zbl)