Index _ | A | B | C | D | E | F | G | H | I | K | L | M | N | O | P | Q | R | S | T | U | V | W | Z _ __checkpoint_version__ (metatrain.utils.abc.ModelInterface attribute) (metatrain.utils.abc.TrainerInterface attribute) __default_metadata__ (metatrain.utils.abc.ModelInterface attribute) __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) __supported_devices__ (metatrain.utils.abc.ModelInterface attribute) __supported_dtypes__ (metatrain.utils.abc.ModelInterface attribute) __weakref__ (metatrain.utils.data.combine_dataloaders.CombinedDataLoader attribute) A activation (metatrain.experimental.flashmd.documentation.ModelHypers attribute) (metatrain.pet.documentation.ModelHypers attribute) add_lambda_basis (metatrain.soap_bpnn.documentation.ModelHypers attribute) alpha (metatrain.pet.modules.finetuning.LoRaFinetuneConfig attribute) apply_augmentations() (metatrain.utils.augmentation.RotationalAugmenter method) apply_random_augmentations() (metatrain.utils.augmentation.RotationalAugmenter method) architecture (metatrain.share.base_hypers.BaseHypers attribute) (metatrain.utils.testing.ArchitectureTests attribute) ArchitectureBaseHypers (class in metatrain.share.base_hypers) ArchitectureError ArchitectureTests (class in metatrain.utils.testing) ASEWriter (class in metatrain.utils.data.writers) atomic_types (metatrain.share.base_hypers.ArchitectureBaseHypers attribute) (metatrain.utils.additive.composition.CompositionModel attribute) (metatrain.utils.data.dataset.DatasetInfo property) AutogradTests (class in metatrain.utils.testing) average_by_num_atoms() (in module metatrain.utils.per_atom) B base_precision (metatrain.share.base_hypers.BaseHypers attribute) BaseHypers (class in metatrain.share.base_hypers) BaseTensorMapLoss (class in metatrain.utils.loss) basis (metatrain.gap.documentation.SOAPHypers attribute) batch_size (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) batch_to() (in module metatrain.utils.transfer) best_model_metric (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) bpnn (metatrain.soap_bpnn.documentation.ModelHypers attribute) BPNNConfig (class in metatrain.soap_bpnn.documentation) C cartesian (metatrain.share.base_hypers.CartesianTargetTypeHypers attribute) CartesianTargetConfig (class in metatrain.share.base_hypers) CartesianTargetTypeHypers (class in metatrain.share.base_hypers) center_atom_weight (metatrain.gap.documentation.SOAPDensityHypers attribute) charges_map (metatrain.utils.long_range.LongRangeFeaturizer attribute) 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_gradients (metatrain.utils.testing.TrainingTests attribute) check_units() (in module metatrain.utils.omegaconf) checkpoint_interval (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) CheckpointTests (class in metatrain.utils.testing) close() (metatrain.utils.data.dataset.MemmapArray method) (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.MaskedDOSLoss method) (metatrain.utils.loss.MaskedTensorMapLoss method) (metatrain.utils.loss.TensorMapEnsembleNLLLoss method) compute_flattened() (metatrain.utils.loss.BaseTensorMapLoss method) (metatrain.utils.loss.TensorMapEnsembleNLLLoss method) compute_gradient() (in module metatrain.utils.output_gradient) config (metatrain.pet.modules.finetuning.FullFinetuneHypers attribute) (metatrain.pet.modules.finetuning.HeadsFinetuneHypers attribute) (metatrain.pet.modules.finetuning.LoRaFinetuneHypers attribute) copy() (metatrain.utils.data.dataset.DatasetInfo method) create_loss() (in module metatrain.utils.loss) CSVFileHandler (class in metatrain.utils.logging) cuda_nondet_tolerance (metatrain.utils.testing.AutogradTests attribute) CustomHelpFormatter (class in metatrain.cli.formatter) CustomLogger (class in metatrain.utils.logging) cutoff (metatrain.deprecated.nanopet.documentation.ModelHypers attribute) (metatrain.experimental.flashmd.documentation.ModelHypers attribute) (metatrain.gap.documentation.SOAPHypers attribute) (metatrain.pet.documentation.ModelHypers attribute) (metatrain.soap_bpnn.documentation.SOAPConfig attribute) cutoff_width (metatrain.deprecated.nanopet.documentation.ModelHypers attribute) (metatrain.experimental.flashmd.documentation.ModelHypers attribute) (metatrain.pet.documentation.ModelHypers attribute) D d_feedforward (metatrain.experimental.flashmd.documentation.ModelHypers attribute) (metatrain.pet.documentation.ModelHypers attribute) d_head (metatrain.experimental.flashmd.documentation.ModelHypers attribute) (metatrain.pet.documentation.ModelHypers attribute) d_node (metatrain.experimental.flashmd.documentation.ModelHypers attribute) (metatrain.pet.documentation.ModelHypers attribute) d_pet (metatrain.deprecated.nanopet.documentation.ModelHypers attribute) (metatrain.experimental.flashmd.documentation.ModelHypers attribute) (metatrain.pet.documentation.ModelHypers attribute) data() (metatrain.utils.logging.CustomLogger method) dataset_info (metatrain.utils.abc.ModelInterface attribute) (metatrain.utils.additive.composition.CompositionModel attribute) dataset_info() (metatrain.utils.testing.ArchitectureTests method) dataset_info_multispherical() (metatrain.utils.testing.ArchitectureTests method) dataset_info_scalar() (metatrain.utils.testing.ArchitectureTests method) dataset_info_spherical() (metatrain.utils.testing.ArchitectureTests method) dataset_info_vector() (metatrain.utils.testing.ArchitectureTests method) dataset_path() (metatrain.utils.testing.ArchitectureTests method) dataset_targets() (metatrain.utils.testing.ArchitectureTests method) DatasetDictHypers (class in metatrain.share.base_hypers) DatasetInfo (class in metatrain.utils.data.dataset) default_device() (in module metatrain.utils.omegaconf) default_huber_loss_delta() (in module metatrain.utils.omegaconf) default_hypers() (metatrain.utils.testing.ArchitectureTests method) default_precision() (in module metatrain.utils.omegaconf) default_pydantic() (metatrain.utils.pydantic.MetatrainValidationError method) degree (metatrain.gap.documentation.KRRHypers attribute) density (metatrain.gap.documentation.SOAPHypers attribute) description (metatrain.share.base_hypers.TargetHypers attribute) device (metatrain.share.base_hypers.BaseHypers attribute) (metatrain.utils.data.dataset.DatasetInfo property) device() (metatrain.utils.testing.ArchitectureTests method) direct_calculator (metatrain.utils.long_range.LongRangeFeaturizer attribute) DiskDataset (class in metatrain.utils.data.dataset) DiskDatasetWriter (class in metatrain.utils.data.writers) distributed (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) distributed_port (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) divide_by_num_atoms() (in module metatrain.utils.per_atom) dtype() (metatrain.utils.testing.ArchitectureTests method) dtype_to_str() (in module metatrain.utils.dtype) DummyLongRangeFeaturizer (class in metatrain.utils.long_range) E emit() (metatrain.utils.logging.CSVFileHandler method) (metatrain.utils.logging.WandbHandler method) emit_data() (metatrain.utils.logging.CSVFileHandler method) (metatrain.utils.logging.WandbHandler method) enable (metatrain.utils.long_range.LongRangeHypers attribute) ENSEMBLE_NLL (metatrain.utils.loss.LossType attribute) ev_to_mev() (in module metatrain.utils.units) eval_model() (in module metatrain.cli.eval) evaluate_model() (in module metatrain.utils.evaluate_model) ewald_calculator (metatrain.utils.long_range.LongRangeFeaturizer attribute) expand_dataset_config() (in module metatrain.utils.omegaconf) expand_loss_config() (in module metatrain.utils.omegaconf) exponent (metatrain.gap.documentation.SOAPDensityScalingHypers attribute) export() (metatrain.utils.abc.ModelInterface method) export_model() (in module metatrain.cli.export) ExportedTests (class in metatrain.utils.testing) extra_data (metatrain.share.base_hypers.DatasetDictHypers attribute) F featurizer_type (metatrain.experimental.flashmd.documentation.ModelHypers attribute) (metatrain.pet.documentation.ModelHypers attribute) finalize() (metatrain.utils.metrics.MAEAccumulator method) (metatrain.utils.metrics.RMSEAccumulator method) find_all_architectures() (in module metatrain.utils.architectures) finetune (metatrain.pet.documentation.TrainerHypers attribute) 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) fixed_composition_weights (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) fixed_scaling_weights (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) float_hypers (metatrain.utils.testing.TorchscriptTests attribute) forces (metatrain.share.base_hypers.TargetHypers attribute) 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.Scaler method) from_config() (metatrain.utils.loss.LossInterface class method) from_key() (metatrain.utils.loss.LossType class method) FullFinetuneHypers (class in metatrain.pet.modules.finetuning) 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) (metatrain.utils.testing.ArchitectureTests method) get_default_hypers() (in module metatrain.utils.architectures) get_error_string() (metatrain.utils.pydantic.MetatrainValidationError method) get_gradient_units() (in module metatrain.utils.units) get_hypers_classes() (in module metatrain.utils.architectures) get_hypers_list() (in module metatrain.utils.hypers) get_num_workers() (in module metatrain.utils.data.dataset) 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_remove_additive_transform() (in module metatrain.utils.additive.remove) get_remove_scale_transform() (in module metatrain.utils.scaler.remove) get_requested_neighbor_lists() (in module metatrain.utils.neighbor_lists) 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_system_with_neighbor_lists_transform() (in module metatrain.utils.neighbor_lists) get_target_info() (metatrain.utils.data.dataset.DiskDataset method) (metatrain.utils.data.dataset.MemmapDataset method) get_writer() (in module metatrain.utils.data.writers) grad_clip_norm (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) gradient (metatrain.utils.loss.LossInterface attribute) GradientDict (class in metatrain.share.base_hypers) gradients (metatrain.utils.loss.LossSpecification attribute) H head_modules (metatrain.pet.modules.finetuning.HeadsFinetuneConfig attribute) heads (metatrain.deprecated.nanopet.documentation.ModelHypers attribute) (metatrain.soap_bpnn.documentation.ModelHypers attribute) HeadsFinetuneConfig (class in metatrain.pet.modules.finetuning) HeadsFinetuneHypers (class in metatrain.pet.modules.finetuning) 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) incompatible_trainer_checkpoints (metatrain.utils.testing.CheckpointTests attribute) information (metatrain.utils.metrics.MAEAccumulator attribute) (metatrain.utils.metrics.RMSEAccumulator attribute) inherit_heads (metatrain.pet.modules.finetuning.FullFinetuneHypers attribute) (metatrain.pet.modules.finetuning.HeadsFinetuneHypers attribute) (metatrain.pet.modules.finetuning.LoRaFinetuneHypers attribute) init_with_defaults() (in module metatrain.utils.hypers) InputTests (class in metatrain.utils.testing) interpolation_nodes (metatrain.utils.long_range.LongRangeHypers attribute) irreps (metatrain.share.base_hypers.SphericalTargetConfig attribute) is_equivariant_model (metatrain.utils.testing.OutputTests 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.share.base_hypers.GradientDict attribute) (metatrain.share.base_hypers.TargetHypers attribute) (metatrain.utils.loss.LossType property) krr (metatrain.gap.documentation.ModelHypers attribute) KRRHypers (class in metatrain.gap.documentation) kspace_resolution (metatrain.utils.long_range.LongRangeHypers attribute) L last_layer_modules (metatrain.pet.modules.finetuning.HeadsFinetuneConfig attribute) layernorm (metatrain.soap_bpnn.documentation.BPNNConfig attribute) learning_rate (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) length_unit (metatrain.share.base_hypers.SystemsHypers attribute) 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) log_interval (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) log_mae (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) log_separate_blocks (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) long_range (metatrain.deprecated.nanopet.documentation.ModelHypers attribute) (metatrain.experimental.flashmd.documentation.ModelHypers attribute) (metatrain.pet.documentation.ModelHypers attribute) (metatrain.soap_bpnn.documentation.ModelHypers attribute) LongRangeFeaturizer (class in metatrain.utils.long_range) LongRangeHypers (class in metatrain.utils.long_range) LoRaFinetuneConfig (class in metatrain.pet.modules.finetuning) LoRaFinetuneHypers (class in metatrain.pet.modules.finetuning) loss (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) loss_kwargs (metatrain.utils.loss.LossInterface attribute) LossAggregator (class in metatrain.utils.loss) LossInterface (class in metatrain.utils.loss) LossParams (class in metatrain.utils.loss) LossSpecification (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_DOS (metatrain.utils.loss.LossType attribute) 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) MaskedDOSLoss (class in metatrain.utils.loss) MaskedTensorMapLoss (class in metatrain.utils.loss) masses (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) max_angular (metatrain.gap.documentation.SOAPBasisHypers attribute) (metatrain.soap_bpnn.documentation.SOAPConfig attribute) max_radial (metatrain.gap.documentation.SOAPBasisRadialHypers attribute) (metatrain.soap_bpnn.documentation.SOAPConfig attribute) MemmapArray (class in metatrain.utils.data.dataset) MemmapDataset (class in metatrain.utils.data.dataset) 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.share.base_hypers module metatrain.utils.abc 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.hypers module metatrain.utils.io 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.pydantic module metatrain.utils.scaler.remove module metatrain.utils.scaler.scaler module metatrain.utils.sum_over_atoms module metatrain.utils.testing module metatrain.utils.transfer module metatrain.utils.units module MetatrainValidationError method (metatrain.pet.modules.finetuning.FullFinetuneHypers attribute) (metatrain.pet.modules.finetuning.HeadsFinetuneHypers attribute) (metatrain.pet.modules.finetuning.LoRaFinetuneHypers attribute) MetricLogger (class in metatrain.utils.logging) minimal_model_hypers() (metatrain.utils.testing.ArchitectureTests method) model (metatrain.share.base_hypers.ArchitectureBaseHypers attribute) (metatrain.utils.additive.composition.CompositionModel attribute) model_checkpoint (metatrain.llpr.documentation.TrainerHypers attribute) model_cls (metatrain.utils.testing.ArchitectureTests property) model_from_checkpoint() (in module metatrain.utils.io) model_hypers() (metatrain.utils.testing.ArchitectureTests method) model_trainer() (metatrain.utils.testing.CheckpointTests method) ModelInterface (class in metatrain.utils.abc) module metatrain.cli.eval metatrain.cli.export metatrain.cli.formatter metatrain.cli.train metatrain.share.base_hypers metatrain.utils.abc 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.hypers metatrain.utils.io 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.pydantic metatrain.utils.scaler.remove metatrain.utils.scaler.scaler metatrain.utils.sum_over_atoms metatrain.utils.testing metatrain.utils.transfer metatrain.utils.units MSE (metatrain.utils.loss.LossType attribute) N n_features() (metatrain.utils.testing.OutputTests method) n_last_layer_features() (metatrain.utils.testing.OutputTests method) name (metatrain.share.base_hypers.ArchitectureBaseHypers attribute) neighbor_list_options (metatrain.utils.long_range.LongRangeFeaturizer attribute) normalization (metatrain.experimental.flashmd.documentation.ModelHypers attribute) (metatrain.pet.documentation.ModelHypers attribute) num_attention_layers (metatrain.deprecated.nanopet.documentation.ModelHypers attribute) (metatrain.experimental.flashmd.documentation.ModelHypers attribute) (metatrain.pet.documentation.ModelHypers attribute) num_ensemble_members (metatrain.llpr.documentation.ModelHypers attribute) num_epochs (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) num_gnn_layers (metatrain.deprecated.nanopet.documentation.ModelHypers attribute) (metatrain.experimental.flashmd.documentation.ModelHypers attribute) (metatrain.pet.documentation.ModelHypers attribute) num_heads (metatrain.deprecated.nanopet.documentation.ModelHypers attribute) (metatrain.experimental.flashmd.documentation.ModelHypers attribute) (metatrain.pet.documentation.ModelHypers attribute) num_hidden_layers (metatrain.soap_bpnn.documentation.BPNNConfig attribute) num_neurons_per_layer (metatrain.soap_bpnn.documentation.BPNNConfig attribute) num_sparse_points (metatrain.gap.documentation.KRRHypers attribute) num_subtargets (metatrain.share.base_hypers.TargetHypers attribute) num_workers (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) O o3_lambda (metatrain.share.base_hypers.SphericalTargetIrrepsConfig attribute) o3_lambda() (metatrain.utils.testing.ArchitectureTests method) o3_sigma (metatrain.share.base_hypers.SphericalTargetIrrepsConfig attribute) o3_sigma() (metatrain.utils.testing.ArchitectureTests method) OutOfMemoryError outputs (metatrain.utils.additive.composition.CompositionModel attribute) (metatrain.utils.scaler.scaler.Scaler attribute) OutputTests (class in metatrain.utils.testing) overwrite_defaults() (in module metatrain.utils.hypers) P p3m_calculator (metatrain.utils.long_range.LongRangeFeaturizer attribute) per_atom (metatrain.share.base_hypers.TargetHypers attribute) per_atom() (metatrain.utils.testing.ArchitectureTests method) per_structure_targets (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) pick_devices() (in module metatrain.utils.devices) POINTWISE (metatrain.utils.loss.LossType attribute) predict_momenta_as_difference (metatrain.experimental.flashmd.documentation.ModelHypers attribute) PREDICTIONS_WRITERS (in module metatrain.utils.data.writers) preload_documentation_module() (in module metatrain.utils.architectures) Q quantity (metatrain.share.base_hypers.TargetHypers attribute) R radial (metatrain.gap.documentation.SOAPBasisHypers attribute) radius (metatrain.gap.documentation.SOAPCutoffHypers attribute) (metatrain.soap_bpnn.documentation.SOAPCutoffConfig attribute) rank (metatrain.pet.modules.finetuning.LoRaFinetuneConfig attribute) (metatrain.share.base_hypers.CartesianTargetConfig attribute) rate (metatrain.gap.documentation.SOAPDensityScalingHypers attribute) 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_from (metatrain.pet.modules.finetuning.FullFinetuneHypers attribute) (metatrain.pet.modules.finetuning.HeadsFinetuneHypers attribute) (metatrain.pet.modules.finetuning.LoRaFinetuneHypers attribute) (metatrain.share.base_hypers.GradientDict attribute) (metatrain.share.base_hypers.SystemsHypers attribute) (metatrain.share.base_hypers.TargetHypers attribute) 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) reader (metatrain.share.base_hypers.GradientDict attribute) (metatrain.share.base_hypers.SystemsHypers attribute) (metatrain.share.base_hypers.TargetHypers attribute) reduction (metatrain.utils.loss.LossInterface attribute) (metatrain.utils.loss.LossParams attribute) (metatrain.utils.loss.LossSpecification attribute) regularizer (metatrain.gap.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) regularizer_forces (metatrain.gap.documentation.TrainerHypers attribute) remove_additive() (in module metatrain.utils.additive.remove) remove_composition_contribution (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) remove_scale() (in module metatrain.utils.scaler.remove) 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.Scaler method) RMSEAccumulator (class in metatrain.utils.metrics) RotationalAugmenter (class in metatrain.utils.augmentation) S save_checkpoint() (metatrain.utils.abc.TrainerInterface method) scale (metatrain.gap.documentation.SOAPDensityScalingHypers attribute) scale_targets (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) Scaler (class in metatrain.utils.scaler.scaler) scales_to() (metatrain.utils.scaler.scaler.Scaler method) scaling (metatrain.gap.documentation.SOAPDensityHypers attribute) scheduler_factor (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) scheduler_patience (metatrain.deprecated.nanopet.documentation.TrainerHypers attribute) seed (metatrain.share.base_hypers.BaseHypers attribute) separate_blocks (metatrain.utils.metrics.MAEAccumulator attribute) (metatrain.utils.metrics.RMSEAccumulator attribute) setup_logging() (in module metatrain.utils.logging) single_atom_energy() (metatrain.utils.testing.OutputTests method) smearing (metatrain.utils.long_range.LongRangeHypers attribute) smoothing (metatrain.gap.documentation.SOAPCutoffHypers attribute) soap (metatrain.gap.documentation.ModelHypers attribute) (metatrain.soap_bpnn.documentation.ModelHypers attribute) SOAPBasisHypers (class in metatrain.gap.documentation) SOAPBasisRadialHypers (class in metatrain.gap.documentation) SOAPConfig (class in metatrain.soap_bpnn.documentation) SOAPCutoffConfig (class in metatrain.soap_bpnn.documentation) SOAPCutoffHypers (class in metatrain.gap.documentation) SOAPCutoffSmoothingHypers (class in metatrain.gap.documentation) SOAPDensityHypers (class in metatrain.gap.documentation) SOAPDensityScalingHypers (class in metatrain.gap.documentation) SOAPHypers (class in metatrain.gap.documentation) spherical (metatrain.share.base_hypers.SphericalTargetTypeHypers attribute) SphericalTargetConfig (class in metatrain.share.base_hypers) SphericalTargetIrrepsConfig (class in metatrain.share.base_hypers) SphericalTargetTypeHypers (class in metatrain.share.base_hypers) stress (metatrain.share.base_hypers.TargetHypers attribute) 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) (metatrain.utils.scaler.scaler.Scaler method) supports_features (metatrain.utils.testing.OutputTests attribute) supports_last_layer_features (metatrain.utils.testing.OutputTests attribute) supports_scalar_outputs (metatrain.utils.testing.OutputTests attribute) supports_selected_atoms (metatrain.utils.testing.OutputTests attribute) supports_spherical_outputs (metatrain.utils.testing.OutputTests attribute) supports_vector_outputs (metatrain.utils.testing.OutputTests attribute) sync_tensor_maps() (metatrain.utils.additive.composition.CompositionModel method) (metatrain.utils.scaler.scaler.Scaler method) system_to_ase() (in module metatrain.utils.data.system_to_ase) systems (metatrain.share.base_hypers.DatasetDictHypers attribute) SystemsHypers (class in metatrain.share.base_hypers) T target (metatrain.utils.loss.LossInterface attribute) target_infos (metatrain.utils.additive.composition.CompositionModel attribute) target_modules (metatrain.pet.modules.finetuning.LoRaFinetuneConfig attribute) TargetHypers (class in metatrain.share.base_hypers) targets (metatrain.share.base_hypers.DatasetDictHypers attribute) TensorMapEnsembleNLLLoss (class in metatrain.utils.loss) 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) test_autograd_cell() (metatrain.utils.testing.AutogradTests method) test_autograd_positions() (metatrain.utils.testing.AutogradTests method) test_checkpoint_did_not_change() (metatrain.utils.testing.CheckpointTests method) test_continue() (metatrain.utils.testing.TrainingTests method) test_failed_checkpoint_upgrade() (metatrain.utils.testing.CheckpointTests method) test_fixed_composition_weights() (metatrain.utils.testing.InputTests method) test_fixed_composition_weights_error() (metatrain.utils.testing.InputTests method) test_get_checkpoint() (metatrain.utils.testing.CheckpointTests method) test_loading_old_checkpoints() (metatrain.utils.testing.CheckpointTests method) test_output_features() (metatrain.utils.testing.OutputTests method) test_output_last_layer_features() (metatrain.utils.testing.OutputTests method) test_output_last_layer_features_selected_atoms() (metatrain.utils.testing.OutputTests method) test_output_multispherical() (metatrain.utils.testing.OutputTests method) test_output_scalar() (metatrain.utils.testing.OutputTests method) test_output_scalar_invariant() (metatrain.utils.testing.OutputTests method) test_output_spherical() (metatrain.utils.testing.OutputTests method) test_output_spherical_equivariant_inversion() (metatrain.utils.testing.OutputTests method) test_output_spherical_equivariant_rotations() (metatrain.utils.testing.OutputTests method) test_output_vector() (metatrain.utils.testing.OutputTests method) test_prediction_energy_subset_atoms() (metatrain.utils.testing.OutputTests method) test_prediction_energy_subset_elements() (metatrain.utils.testing.OutputTests method) test_set (metatrain.share.base_hypers.BaseHypers attribute) test_single_atom() (metatrain.utils.testing.OutputTests method) test_to() (metatrain.utils.testing.ExportedTests method) test_torchscript() (metatrain.utils.testing.TorchscriptTests method) test_torchscript_integers() (metatrain.utils.testing.TorchscriptTests method) test_torchscript_save_load() (metatrain.utils.testing.TorchscriptTests method) test_torchscript_spherical() (metatrain.utils.testing.TorchscriptTests method) timestep (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) 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) TorchscriptTests (class in metatrain.utils.testing) train() (metatrain.utils.abc.TrainerInterface method) train_all_parameters (metatrain.llpr.documentation.TrainerHypers attribute) train_model() (in module metatrain.cli.train) (metatrain.utils.additive.composition.CompositionModel method) (metatrain.utils.scaler.scaler.Scaler method) trainer_cls (metatrain.utils.testing.ArchitectureTests property) trainer_from_checkpoint() (in module metatrain.utils.io) TrainerInterface (class in metatrain.utils.abc) training (metatrain.share.base_hypers.ArchitectureBaseHypers attribute) training_set (metatrain.share.base_hypers.BaseHypers attribute) TrainingTests (class in metatrain.utils.testing) transformer_type (metatrain.experimental.flashmd.documentation.ModelHypers attribute) (metatrain.pet.documentation.ModelHypers attribute) type (metatrain.gap.documentation.SOAPBasisHypers attribute) (metatrain.gap.documentation.SOAPBasisRadialHypers attribute) (metatrain.gap.documentation.SOAPCutoffSmoothingHypers attribute) (metatrain.gap.documentation.SOAPDensityHypers attribute) (metatrain.gap.documentation.SOAPDensityScalingHypers attribute) (metatrain.share.base_hypers.TargetHypers attribute) (metatrain.utils.loss.LossParams attribute) (metatrain.utils.loss.LossSpecification attribute) U union() (metatrain.utils.data.dataset.DatasetInfo method) unit (metatrain.share.base_hypers.TargetHypers attribute) unpack_batch() (in module metatrain.utils.data.dataset) update() (metatrain.utils.data.dataset.DatasetInfo 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) use_ewald (metatrain.utils.long_range.LongRangeFeaturizer attribute) (metatrain.utils.long_range.LongRangeHypers attribute) V validate() (in module metatrain.utils.pydantic) validate_architecture_options() (in module metatrain.utils.pydantic) validate_base_options() (in module metatrain.utils.pydantic) validate_num_workers() (in module metatrain.utils.data.dataset) validation_set (metatrain.share.base_hypers.BaseHypers attribute) virial (metatrain.share.base_hypers.TargetHypers attribute) W wandb (metatrain.share.base_hypers.BaseHypers attribute) WandbHandler (class in metatrain.utils.logging) warmup_fraction (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) (metatrain.soap_bpnn.documentation.TrainerHypers attribute) weight (metatrain.utils.loss.LossInterface attribute) (metatrain.utils.loss.LossParams attribute) (metatrain.utils.loss.LossSpecification attribute) weight_decay (metatrain.experimental.flashmd.documentation.TrainerHypers attribute) (metatrain.llpr.documentation.TrainerHypers attribute) (metatrain.pet.documentation.TrainerHypers attribute) weights_to() (metatrain.utils.additive.composition.CompositionModel method) width (metatrain.gap.documentation.SOAPCutoffSmoothingHypers attribute) (metatrain.gap.documentation.SOAPDensityHypers attribute) (metatrain.soap_bpnn.documentation.SOAPCutoffConfig attribute) 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) write_hypers_yaml() (in module metatrain.utils.architectures) Writer (class in metatrain.utils.data.writers) Z ZBL (class in metatrain.utils.additive.zbl) zbl (metatrain.deprecated.nanopet.documentation.ModelHypers attribute) (metatrain.gap.documentation.ModelHypers attribute) (metatrain.pet.documentation.ModelHypers attribute) (metatrain.soap_bpnn.documentation.ModelHypers attribute)