Index

_

__init__() (mattertune.backbones.m3gnet.model.MatGLBatch method) (mattertune.backbones.m3gnet.model.MatGLData method) (mattertune.callbacks.ema.EMA method) (mattertune.callbacks.ema.EMAOptimizer method) (mattertune.callbacks.multi_gpu_writer.CustomWriter method) (mattertune.data.atoms_list.AtomsListDataset method) (mattertune.data.datamodule.MatterTuneDataModule method) (mattertune.data.db.DBDataset method) (mattertune.data.json_data.JSONDataset method) (mattertune.data.matbench.MatbenchDataset method) (mattertune.data.mp.MPDataset method) (mattertune.data.mptraj.MPTrajDataset method) (mattertune.data.omat24.OMAT24Dataset method) (mattertune.data.xyz.XYZDataset method) (mattertune.finetune.base.FinetuneModuleBase method) (mattertune.finetune.data_util.IterableDatasetWrapper method) (mattertune.finetune.data_util.MapDatasetWrapper method) (mattertune.finetune.metrics.FinetuneMetrics method) (mattertune.finetune.metrics.MetricBase method) (mattertune.finetune.metrics.PropertyMetrics method) (mattertune.main.MatterTuner method) (mattertune.normalization.ComposeNormalizers method) (mattertune.normalization.MeanStdNormalizerModule method) (mattertune.normalization.NormalizationContext method) (mattertune.normalization.NormalizerModule method) (mattertune.normalization.PerAtomNormalizerModule method) (mattertune.normalization.PerAtomReferencingNormalizerModule method) (mattertune.normalization.RMSNormalizerModule method) (mattertune.wrappers.property_predictor.MatterTunePropertyPredictor method)

A

accelerator (mattertune.main.TrainerConfig attribute) AdamConfig (class in mattertune.finetune.optimizer) AdamWConfig (class in mattertune.finetune.optimizer) add_param_group() (mattertune.callbacks.ema.EMAOptimizer method) additional_init_parameters (mattertune.loggers.WandbLoggerConfig attribute) additional_params (mattertune.loggers.TensorBoardLoggerConfig attribute) additional_trainer_kwargs (mattertune.main.TrainerConfig attribute) aeaint (mattertune.backbones.jmp.model.CutoffsConfig attribute) (mattertune.backbones.jmp.model.MaxNeighborsConfig attribute) aint (mattertune.backbones.jmp.model.CutoffsConfig attribute) (mattertune.backbones.jmp.model.MaxNeighborsConfig attribute) all_parameters() (mattertune.callbacks.ema.EMAOptimizer method) allow_zero_length_dataloader_with_multiple_devices (mattertune.data.datamodule.MatterTuneDataModule attribute) amsgrad (mattertune.finetune.optimizer.AdamConfig attribute) (mattertune.finetune.optimizer.AdamWConfig attribute) anonymous (mattertune.loggers.WandbLoggerConfig attribute) api (mattertune.data.mp.MPDatasetConfig attribute) apply_callable_to_backbone() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.m3gnet.model.M3GNetBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) apply_pruning_message_passing() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method)

ase_calculator() (mattertune.finetune.base.FinetuneModuleBase method) ase_calculator_property_name() (mattertune.finetune.properties.EnergyPropertyConfig method) (mattertune.finetune.properties.ForcesPropertyConfig method) (mattertune.finetune.properties.GraphPropertyConfig method) (mattertune.finetune.properties.PropertyConfigBase method) (mattertune.finetune.properties.StressesPropertyConfig method) atoms_list (mattertune.data.atoms_list.AtomsListDatasetConfig attribute) atoms_to_data() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.m3gnet.model.M3GNetBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) atoms_to_graph (mattertune.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.backbones.uma.model.UMABackboneConfig attribute) AtomsListDataset (class in mattertune.data.atoms_list) AtomsListDatasetConfig (class in mattertune.data.atoms_list) auto_insert_metric_name (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) AutoSplitDataModuleConfig (class in mattertune.data.datamodule)

B

backbone_registry (in module mattertune.registry) batch_sampler (mattertune.finetune.loader.DataLoaderKwargs attribute) batch_size (mattertune.data.datamodule.DataModuleBaseConfig attribute) (mattertune.finetune.loader.DataLoaderKwargs attribute) batch_to_labels() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.m3gnet.model.M3GNetBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method)

betas (mattertune.finetune.optimizer.AdamConfig attribute) (mattertune.finetune.optimizer.AdamWConfig attribute)

C

check_finite (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) check_on_train_epoch_end (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) check_val_every_n_epoch (mattertune.main.TrainerConfig attribute) checkpoint (mattertune.main.TrainerConfig attribute) checkpoint_name (mattertune.loggers.WandbLoggerConfig attribute) checkpoint_path (mattertune.backbones.eqV2.model.EqV2BackboneConfig attribute) ckpt_path (mattertune.backbones.m3gnet.model.M3GNetBackboneConfig attribute) cleanup() (mattertune.callbacks.multi_gpu_writer.CustomWriter method) collate_fn() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.m3gnet.model.M3GNetBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) ComposeNormalizers (class in mattertune.normalization) compositions (mattertune.normalization.NormalizationContext attribute) compute_loss() (in module mattertune.finetune.loss) compute_per_atom_references() (in module mattertune.normalization) compute_per_atom_references_cli_main() (in module mattertune.normalization) configure_optimizers() (mattertune.finetune.base.FinetuneModuleBase method) conservative (mattertune.finetune.properties.ForcesPropertyConfig attribute) (mattertune.finetune.properties.StressesPropertyConfig attribute) ConstantLRConfig (class in mattertune.finetune.lr_scheduler) construct_callback() (mattertune.callbacks.ema.EMAConfig method) cooldown (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) CosineAnnealingLRConfig (class in mattertune.finetune.lr_scheduler) cpu_data_transform() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.m3gnet.model.M3GNetBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) cpu_offload (mattertune.callbacks.ema.EMAConfig attribute) create_callback() (mattertune.callbacks.early_stopping.EarlyStoppingConfig method) (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig method) create_dataloader() (in module mattertune.finetune.loader) (mattertune.finetune.base.FinetuneModuleBase method) create_dataset() (mattertune.data.atoms_list.AtomsListDatasetConfig method) (mattertune.data.base.DatasetConfigBase method) (mattertune.data.db.DBDatasetConfig method) (mattertune.data.json_data.JSONDatasetConfig method) (mattertune.data.matbench.MatbenchDatasetConfig method) (mattertune.data.mp.MPDatasetConfig method) (mattertune.data.mptraj.MPTrajDatasetConfig method) (mattertune.data.omat24.OMAT24DatasetConfig method) (mattertune.data.xyz.XYZDatasetConfig method)

create_datasets() (mattertune.data.datamodule.AutoSplitDataModuleConfig method) (mattertune.data.datamodule.DataModuleBaseConfig method) (mattertune.data.datamodule.ManualSplitDataModuleConfig method) create_logger() (mattertune.loggers.CSVLoggerConfig method) (mattertune.loggers.TensorBoardLoggerConfig method) (mattertune.loggers.WandbLoggerConfig method) create_lr_scheduler() (in module mattertune.finetune.lr_scheduler) create_metrics() (mattertune.finetune.base.FinetuneModuleBase method) create_model() (mattertune.backbones.eqV2.model.EqV2BackboneConfig method) (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneConfig method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.m3gnet.model.M3GNetBackboneConfig method) (mattertune.backbones.m3gnet.model.M3GNetBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneConfig method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimBackboneConfig method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneConfig method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneConfig method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) (mattertune.finetune.base.FinetuneModuleBaseConfig method) create_normalization_context_from_batch() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.m3gnet.model.M3GNetBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) create_normalizer_module() (mattertune.normalization.MeanStdNormalizerConfig method) (mattertune.normalization.NormalizerConfigBase method) (mattertune.normalization.PerAtomNormalizerConfig method) (mattertune.normalization.PerAtomReferencingNormalizerConfig method) (mattertune.normalization.RMSNormalizerConfig method) create_normalizers() (mattertune.finetune.base.FinetuneModuleBase method) create_optimizer() (in module mattertune.finetune.optimizer) create_single_lr_scheduler() (in module mattertune.finetune.lr_scheduler) CSVLoggerConfig (class in mattertune.loggers) CustomWriter (class in mattertune.callbacks.multi_gpu_writer) cutoff (mattertune.backbones.m3gnet.model.M3GNetGraphComputerConfig attribute) cutoffs (mattertune.backbones.jmp.model.JMPGraphComputerConfig attribute) CutoffsConfig (class in mattertune.backbones.jmp.model)

D

data (mattertune.main.MatterTunerConfig attribute) data_registry (in module mattertune.registry) dataloader_kwargs() (mattertune.data.datamodule.DataModuleBaseConfig method) DataLoaderKwargs (class in mattertune.finetune.loader) DataModuleBaseConfig (class in mattertune.data.datamodule) dataset (mattertune.data.datamodule.AutoSplitDataModuleConfig attribute) dataset_configs() (mattertune.data.datamodule.AutoSplitDataModuleConfig method) (mattertune.data.datamodule.DataModuleBaseConfig method) (mattertune.data.datamodule.ManualSplitDataModuleConfig method) DatasetConfigBase (class in mattertune.data.base) DatasetMapping (class in mattertune.data.datamodule) DBDataset (class in mattertune.data.db) DBDatasetConfig (class in mattertune.data.db) decay (mattertune.callbacks.ema.EMAConfig attribute) default_hp_metric (mattertune.loggers.TensorBoardLoggerConfig attribute) delta (mattertune.finetune.loss.HuberLossConfig attribute) denormalize() (mattertune.finetune.base.FinetuneModuleBase method) (mattertune.normalization.ComposeNormalizers method) (mattertune.normalization.MeanStdNormalizerModule method) (mattertune.normalization.NormalizerModule method) (mattertune.normalization.PerAtomNormalizerModule method) (mattertune.normalization.PerAtomReferencingNormalizerModule method) (mattertune.normalization.RMSNormalizerModule method)

denormalize_predict() (mattertune.finetune.base.FinetuneModuleBase method) (mattertune.normalization.ComposeNormalizers method) deterministic (mattertune.main.TrainerConfig attribute) devices (mattertune.main.TrainerConfig attribute) dir (mattertune.loggers.WandbLoggerConfig attribute) dirpath (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) divergence_threshold (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) down_sample (mattertune.data.xyz.XYZDatasetConfig attribute) down_sample_refill (mattertune.data.xyz.XYZDatasetConfig attribute) drop_last (mattertune.finetune.loader.DataLoaderKwargs attribute) DType (in module mattertune.finetune.properties) dtype (mattertune.finetune.properties.EnergyPropertyConfig attribute) (mattertune.finetune.properties.ForcesPropertyConfig attribute) (mattertune.finetune.properties.PropertyConfigBase attribute) (mattertune.finetune.properties.StressesPropertyConfig attribute)

E

early_stopping (mattertune.main.TrainerConfig attribute) EarlyStoppingConfig (class in mattertune.callbacks.early_stopping) element_types (mattertune.backbones.m3gnet.model.M3GNetGraphComputerConfig attribute) elements (mattertune.data.mptraj.MPTrajDatasetConfig attribute) EMA (class in mattertune.callbacks.ema) ema (mattertune.main.TrainerConfig attribute) ema_update() (in module mattertune.callbacks.ema) EMAConfig (class in mattertune.callbacks.ema) EMAOptimizer (class in mattertune.callbacks.ema) enable_version_counter (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) end_factor (mattertune.finetune.lr_scheduler.LinearLRConfig attribute) energy_key (mattertune.data.db.DBDatasetConfig attribute) EnergyPropertyConfig (class in mattertune.finetune.properties) ensure_dependencies() (mattertune.backbones.eqV2.model.EqV2BackboneConfig class method) (mattertune.backbones.jmp.model.JMPBackboneConfig class method) (mattertune.backbones.m3gnet.model.M3GNetBackboneConfig class method) (mattertune.backbones.mace_foundation.model.MACEBackboneConfig class method) (mattertune.backbones.mattersim.model.MatterSimBackboneConfig class method) (mattertune.backbones.orb.model.ORBBackboneConfig class method) (mattertune.backbones.uma.model.UMABackboneConfig class method) (mattertune.data.base.DatasetConfigBase class method) (mattertune.finetune.base.FinetuneModuleBaseConfig class method)

eps (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) (mattertune.finetune.optimizer.AdamConfig attribute) (mattertune.finetune.optimizer.AdamWConfig attribute) EqV2BackboneConfig (class in mattertune.backbones.eqV2.model) EqV2BackboneModule (class in mattertune.backbones.eqV2.model) eta_min (mattertune.finetune.lr_scheduler.CosineAnnealingLRConfig attribute) every_n_epochs (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) every_n_steps (mattertune.callbacks.ema.EMAConfig attribute) every_n_train_steps (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) experiment (mattertune.loggers.WandbLoggerConfig attribute) ExponentialConfig (class in mattertune.finetune.lr_scheduler)

F

factor (mattertune.finetune.lr_scheduler.ConstantLRConfig attribute) (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) FAIRChemAtomsToGraphSystemConfig (class in mattertune.backbones.eqV2.model) fields (mattertune.data.mp.MPDatasetConfig attribute) filename (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) FinetuneMetrics (class in mattertune.finetune.metrics) FinetuneModuleBase (class in mattertune.finetune.base) FinetuneModuleBaseConfig (class in mattertune.finetune.base) flush_logs_every_n_steps (mattertune.loggers.CSVLoggerConfig attribute) fold_idx (mattertune.data.matbench.MatbenchDatasetConfig attribute) forces_key (mattertune.data.db.DBDatasetConfig attribute) ForcesPropertyConfig (class in mattertune.finetune.properties)

forward() (mattertune.finetune.base.FinetuneModuleBase method) (mattertune.finetune.metrics.FinetuneMetrics method) (mattertune.finetune.metrics.MetricBase method) (mattertune.finetune.metrics.PropertyMetrics method) freeze_backbone (mattertune.backbones.orb.model.ORBBackboneConfig attribute) (mattertune.finetune.base.FinetuneModuleBaseConfig attribute) from_ase_atoms() (mattertune.finetune.properties.EnergyPropertyConfig method) (mattertune.finetune.properties.ForcesPropertyConfig method) (mattertune.finetune.properties.GraphPropertyConfig method) (mattertune.finetune.properties.PropertyConfigBase method) (mattertune.finetune.properties.StressesPropertyConfig method) from_constant() (mattertune.backbones.jmp.model.CutoffsConfig class method) from_goc_base_proportions() (mattertune.backbones.jmp.model.MaxNeighborsConfig class method)

G

g (mattertune.backbones.m3gnet.model.MatGLBatch attribute) (mattertune.backbones.m3gnet.model.MatGLData attribute) gamma (mattertune.finetune.lr_scheduler.ExponentialConfig attribute) (mattertune.finetune.lr_scheduler.MultiStepLRConfig attribute) (mattertune.finetune.lr_scheduler.StepLRConfig attribute) gather_all_predictions() (mattertune.callbacks.multi_gpu_writer.CustomWriter method) generator (mattertune.finetune.loader.DataLoaderKwargs attribute) get_activation_cls() (in module mattertune.backbones.jmp.util) get_connectivity_from_atoms() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) get_connectivity_from_data() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method)

get_jmp_l_lr_decay() (in module mattertune.backbones.jmp.model) get_jmp_s_lr_decay() (in module mattertune.backbones.jmp.model) get_test_data() (mattertune.data.matbench.MatbenchDataset method) gpu_batch_transform() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.m3gnet.model.M3GNetBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) gradient_clip_algorithm (mattertune.main.TrainerConfig attribute) gradient_clip_val (mattertune.main.TrainerConfig attribute) graph_computer (mattertune.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.backbones.m3gnet.model.M3GNetBackboneConfig attribute) graph_convertor (mattertune.backbones.mattersim.model.MatterSimBackboneConfig attribute) graph_labels (mattertune.backbones.m3gnet.model.M3GNetGraphComputerConfig attribute) GraphPropertyConfig (class in mattertune.finetune.properties)

H

has_threebody (mattertune.backbones.mattersim.model.MatterSimGraphConvertorConfig attribute) hparams (mattertune.finetune.optimizer.PerParamHparamsDict attribute) hparams_cls() (mattertune.backbones.eqV2.model.EqV2BackboneModule class method) (mattertune.backbones.jmp.model.JMPBackboneModule class method) (mattertune.backbones.m3gnet.model.M3GNetBackboneModule class method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule class method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule class method) (mattertune.backbones.orb.model.ORBBackboneModule class method) (mattertune.backbones.uma.model.UMABackboneModule class method) (mattertune.finetune.base.FinetuneModuleBase class method)

HuberLossConfig (class in mattertune.finetune.loss)

I

id (mattertune.loggers.WandbLoggerConfig attribute)

ignore_gpu_batch_transform_error (mattertune.finetune.base.FinetuneModuleBaseConfig attribute) IterableDatasetWrapper (class in mattertune.finetune.data_util)

J

JMPBackboneConfig (class in mattertune.backbones.jmp.model) JMPBackboneModule (class in mattertune.backbones.jmp.model) JMPGraphComputerConfig (class in mattertune.backbones.jmp.model)

join() (mattertune.callbacks.ema.EMAOptimizer method) JSONDataset (class in mattertune.data.json_data) JSONDatasetConfig (class in mattertune.data.json_data)

L

l2_mae_loss() (in module mattertune.finetune.loss) L2MAELossConfig (class in mattertune.finetune.loss) labels (mattertune.backbones.m3gnet.model.MatGLBatch attribute) (mattertune.backbones.m3gnet.model.MatGLData attribute) last_epoch (mattertune.finetune.lr_scheduler.CosineAnnealingLRConfig attribute) lattice (mattertune.backbones.m3gnet.model.MatGLBatch attribute) (mattertune.backbones.m3gnet.model.MatGLData attribute) lg (mattertune.backbones.m3gnet.model.MatGLBatch attribute) (mattertune.backbones.m3gnet.model.MatGLData attribute) lightning_module (mattertune.data.datamodule.MatterTuneDataModule property) LinearLRConfig (class in mattertune.finetune.lr_scheduler)

load_state_dict() (mattertune.callbacks.ema.EMAOptimizer method) log_every_n_steps (mattertune.main.TrainerConfig attribute) log_graph (mattertune.loggers.TensorBoardLoggerConfig attribute) log_model (mattertune.loggers.WandbLoggerConfig attribute) log_rank_zero_only (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) loggers (mattertune.main.TrainerConfig attribute) loss (mattertune.finetune.properties.PropertyConfigBase attribute) loss_coefficient (mattertune.finetune.properties.PropertyConfigBase attribute) lr (mattertune.finetune.optimizer.AdamConfig attribute) (mattertune.finetune.optimizer.AdamWConfig attribute) (mattertune.finetune.optimizer.SGDConfig attribute) lr_scheduler (mattertune.finetune.base.FinetuneModuleBaseConfig attribute)

M

M3GNetBackboneConfig (class in mattertune.backbones.m3gnet.model) M3GNetBackboneModule (class in mattertune.backbones.m3gnet.model) M3GNetGraphComputerConfig (class in mattertune.backbones.m3gnet.model) MACEBackboneConfig (class in mattertune.backbones.mace_foundation.model) MACEBackboneModule (class in mattertune.backbones.mace_foundation.model) MAELossConfig (class in mattertune.finetune.loss) main (mattertune.backbones.jmp.model.CutoffsConfig attribute) (mattertune.backbones.jmp.model.MaxNeighborsConfig attribute) ManualSplitDataModuleConfig (class in mattertune.data.datamodule) MapDatasetWrapper (class in mattertune.finetune.data_util) MatbenchDataset (class in mattertune.data.matbench) MatbenchDatasetConfig (class in mattertune.data.matbench) MatGLBatch (class in mattertune.backbones.m3gnet.model) MatGLData (class in mattertune.backbones.m3gnet.model) MatterSimBackboneConfig (class in mattertune.backbones.mattersim.model) MatterSimGraphConvertorConfig (class in mattertune.backbones.mattersim.model) MatterSimM3GNetBackboneModule (class in mattertune.backbones.mattersim.model) mattertune.backbones module mattertune.backbones.eqV2 module mattertune.backbones.eqV2.model module mattertune.backbones.jmp module mattertune.backbones.jmp.model module mattertune.backbones.jmp.util module mattertune.backbones.m3gnet module mattertune.backbones.m3gnet.model module mattertune.backbones.mace_foundation module mattertune.backbones.mace_foundation.model module mattertune.backbones.mattersim module mattertune.backbones.mattersim.model module mattertune.backbones.orb module mattertune.backbones.orb.model module mattertune.backbones.uma module mattertune.backbones.uma.model module mattertune.backbones.util module mattertune.callbacks module mattertune.callbacks.early_stopping module mattertune.callbacks.ema module mattertune.callbacks.model_checkpoint module mattertune.callbacks.multi_gpu_writer module mattertune.data module mattertune.data.atoms_list module mattertune.data.base module mattertune.data.datamodule module mattertune.data.db module mattertune.data.json_data module mattertune.data.matbench module mattertune.data.mp module mattertune.data.mptraj module mattertune.data.omat24 module mattertune.data.xyz module mattertune.finetune module mattertune.finetune.base module mattertune.finetune.data_util module mattertune.finetune.loader module mattertune.finetune.loss module mattertune.finetune.lr_scheduler module mattertune.finetune.metrics module mattertune.finetune.optimizer module mattertune.finetune.properties module mattertune.loggers module mattertune.main module mattertune.normalization module mattertune.registry module mattertune.wrappers module mattertune.wrappers.property_predictor module MatterTuneDataModule (class in mattertune.data.datamodule) MatterTunePropertyPredictor (class in mattertune.wrappers.property_predictor)

MatterTuner (class in mattertune.main) MatterTunerConfig (class in mattertune.main) max_epochs (mattertune.main.TrainerConfig attribute) max_neighbors (mattertune.backbones.jmp.model.JMPGraphComputerConfig attribute) max_num_atoms (mattertune.data.mptraj.MPTrajDatasetConfig attribute) max_num_neighbors (mattertune.backbones.eqV2.model.FAIRChemAtomsToGraphSystemConfig attribute) (mattertune.backbones.orb.model.ORBSystemConfig attribute) max_steps (mattertune.main.TrainerConfig attribute) max_time (mattertune.main.TrainerConfig attribute) MaxNeighborsConfig (class in mattertune.backbones.jmp.model) mean (mattertune.normalization.MeanStdNormalizerConfig attribute) (mattertune.normalization.MeanStdNormalizerModule attribute) MeanStdNormalizerConfig (class in mattertune.normalization) MeanStdNormalizerModule (class in mattertune.normalization) merge_MOLE_model() (mattertune.backbones.uma.model.UMABackboneModule method) metric_cls() (mattertune.finetune.properties.PropertyConfigBase class method) MetricBase (class in mattertune.finetune.metrics) milestones (mattertune.finetune.lr_scheduler.MultiStepLRConfig attribute) min_delta (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) min_epochs (mattertune.main.TrainerConfig attribute) min_lr (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) min_num_atoms (mattertune.data.mptraj.MPTrajDatasetConfig attribute) min_steps (mattertune.main.TrainerConfig attribute) mode (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) model (mattertune.main.MatterTunerConfig attribute) (mattertune.main.TuneOutput attribute) model_forward() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.m3gnet.model.M3GNetBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) model_forward_context() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.m3gnet.model.M3GNetBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) model_forward_partition() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) model_name (mattertune.backbones.uma.model.UMABackboneConfig attribute) model_type (mattertune.backbones.mattersim.model.MatterSimBackboneConfig attribute) ModelCheckpointConfig (class in mattertune.callbacks.model_checkpoint) ModelOutput (class in mattertune.finetune.base) module mattertune.backbones mattertune.backbones.eqV2 mattertune.backbones.eqV2.model mattertune.backbones.jmp mattertune.backbones.jmp.model mattertune.backbones.jmp.util mattertune.backbones.m3gnet mattertune.backbones.m3gnet.model mattertune.backbones.mace_foundation mattertune.backbones.mace_foundation.model mattertune.backbones.mattersim mattertune.backbones.mattersim.model mattertune.backbones.orb mattertune.backbones.orb.model mattertune.backbones.uma mattertune.backbones.uma.model mattertune.backbones.util mattertune.callbacks mattertune.callbacks.early_stopping mattertune.callbacks.ema mattertune.callbacks.model_checkpoint mattertune.callbacks.multi_gpu_writer mattertune.data mattertune.data.atoms_list mattertune.data.base mattertune.data.datamodule mattertune.data.db mattertune.data.json_data mattertune.data.matbench mattertune.data.mp mattertune.data.mptraj mattertune.data.omat24 mattertune.data.xyz mattertune.finetune mattertune.finetune.base mattertune.finetune.data_util mattertune.finetune.loader mattertune.finetune.loss mattertune.finetune.lr_scheduler mattertune.finetune.metrics mattertune.finetune.optimizer mattertune.finetune.properties mattertune.loggers mattertune.main mattertune.normalization mattertune.registry mattertune.wrappers mattertune.wrappers.property_predictor momentum (mattertune.finetune.optimizer.SGDConfig attribute) monitor (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) MPDataset (class in mattertune.data.mp) MPDatasetConfig (class in mattertune.data.mp) MPTrajDataset (class in mattertune.data.mptraj) MPTrajDatasetConfig (class in mattertune.data.mptraj) MSELossConfig (class in mattertune.finetune.loss) multiprocessing_context (mattertune.finetune.loader.DataLoaderKwargs attribute) MultiStepLRConfig (class in mattertune.finetune.lr_scheduler)

N

name (mattertune.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.backbones.m3gnet.model.M3GNetBackboneConfig attribute) (mattertune.backbones.mace_foundation.model.MACEBackboneConfig attribute) (mattertune.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.backbones.orb.model.ORBBackboneConfig attribute) (mattertune.backbones.uma.model.UMABackboneConfig attribute) (mattertune.finetune.loss.HuberLossConfig attribute) (mattertune.finetune.loss.L2MAELossConfig attribute) (mattertune.finetune.loss.MAELossConfig attribute) (mattertune.finetune.loss.MSELossConfig attribute) (mattertune.finetune.optimizer.AdamConfig attribute) (mattertune.finetune.optimizer.AdamWConfig attribute) (mattertune.finetune.optimizer.SGDConfig attribute) (mattertune.finetune.properties.EnergyPropertyConfig attribute) (mattertune.finetune.properties.ForcesPropertyConfig attribute) (mattertune.finetune.properties.PropertyConfigBase attribute) (mattertune.finetune.properties.StressesPropertyConfig attribute) (mattertune.loggers.CSVLoggerConfig attribute) (mattertune.loggers.TensorBoardLoggerConfig attribute) (mattertune.loggers.WandbLoggerConfig attribute)

nestrov (mattertune.finetune.optimizer.SGDConfig attribute) NormalizationContext (class in mattertune.normalization) normalize() (mattertune.finetune.base.FinetuneModuleBase method) (mattertune.normalization.ComposeNormalizers method) (mattertune.normalization.MeanStdNormalizerModule method) (mattertune.normalization.NormalizerModule method) (mattertune.normalization.PerAtomNormalizerModule method) (mattertune.normalization.PerAtomReferencingNormalizerModule method) (mattertune.normalization.RMSNormalizerModule method) NormalizerConfigBase (class in mattertune.normalization) NormalizerModule (class in mattertune.normalization) normalizers (mattertune.finetune.base.FinetuneModuleBaseConfig attribute) num_atoms (mattertune.normalization.NormalizationContext attribute) num_nodes (mattertune.main.TrainerConfig attribute) num_workers (mattertune.data.datamodule.DataModuleBaseConfig attribute) (mattertune.finetune.loader.DataLoaderKwargs attribute)

O

offline (mattertune.loggers.WandbLoggerConfig attribute) OMAT24Dataset (class in mattertune.data.omat24) OMAT24DatasetConfig (class in mattertune.data.omat24) on_fit_start() (mattertune.callbacks.ema.EMA method) on_test_end() (mattertune.callbacks.ema.EMA method) on_test_start() (mattertune.callbacks.ema.EMA method) on_validation_end() (mattertune.callbacks.ema.EMA method) on_validation_start() (mattertune.callbacks.ema.EMA method) only_for_target (mattertune.normalization.MeanStdNormalizerConfig attribute) (mattertune.normalization.NormalizerConfigBase attribute) (mattertune.normalization.NormalizerModule attribute) (mattertune.normalization.PerAtomNormalizerConfig attribute) (mattertune.normalization.PerAtomReferencingNormalizerConfig attribute) (mattertune.normalization.RMSNormalizerConfig attribute)

optimize (mattertune.finetune.optimizer.PerParamHparamsDict attribute) optimizer (mattertune.finetune.base.FinetuneModuleBaseConfig attribute) optimizer_step() (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) OptimizerConfigBase (class in mattertune.finetune.optimizer) ORBBackboneConfig (class in mattertune.backbones.orb.model) ORBBackboneModule (class in mattertune.backbones.orb.model) ORBSystemConfig (class in mattertune.backbones.orb.model) output_head_parameters() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.m3gnet.model.M3GNetBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method)

P

patience (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) patterns (mattertune.finetune.optimizer.PerParamHparamsDict attribute) pbc (mattertune.backbones.jmp.model.JMPGraphComputerConfig attribute) per_atom_references (mattertune.normalization.PerAtomReferencingNormalizerConfig attribute) per_graph_radius_graph (mattertune.backbones.jmp.model.JMPGraphComputerConfig attribute) per_parameter_hparams (mattertune.finetune.optimizer.OptimizerConfigBase attribute) PerAtomNormalizerConfig (class in mattertune.normalization) PerAtomNormalizerModule (class in mattertune.normalization) PerAtomReferencingNormalizerConfig (class in mattertune.normalization) PerAtomReferencingNormalizerModule (class in mattertune.normalization) PerParamHparamsDict (class in mattertune.finetune.optimizer) persistent_workers (mattertune.finetune.loader.DataLoaderKwargs attribute) pin_memory (mattertune.data.datamodule.DataModuleBaseConfig attribute) (mattertune.finetune.loader.DataLoaderKwargs attribute) pin_memory_device (mattertune.finetune.loader.DataLoaderKwargs attribute) pre_compute_line_graph (mattertune.backbones.m3gnet.model.M3GNetGraphComputerConfig attribute) precision (mattertune.main.TrainerConfig attribute) predict() (mattertune.wrappers.property_predictor.MatterTunePropertyPredictor method) predict_step() (mattertune.finetune.base.FinetuneModuleBase method) predicted_properties (mattertune.finetune.base.ModelOutput attribute) prefetch_factor (mattertune.finetune.loader.DataLoaderKwargs attribute) prefix (mattertune.loggers.CSVLoggerConfig attribute) (mattertune.loggers.TensorBoardLoggerConfig attribute) (mattertune.loggers.WandbLoggerConfig attribute) preload (mattertune.data.db.DBDatasetConfig attribute) prepare_data() (mattertune.data.base.DatasetConfigBase method) (mattertune.data.datamodule.MatterTuneDataModule method)

prepare_data_per_node (mattertune.data.datamodule.MatterTuneDataModule attribute) prepare_value_for_ase_calculator() (mattertune.finetune.properties.EnergyPropertyConfig method) (mattertune.finetune.properties.PropertyConfigBase method) (mattertune.finetune.properties.StressesPropertyConfig method) pretrained_backbone_parameters() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.m3gnet.model.M3GNetBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) pretrained_model (mattertune.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.backbones.mace_foundation.model.MACEBackboneConfig attribute) (mattertune.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.backbones.orb.model.ORBBackboneConfig attribute) project (mattertune.loggers.WandbLoggerConfig attribute) properties (mattertune.finetune.base.FinetuneModuleBaseConfig attribute) property_name (mattertune.data.matbench.MatbenchDatasetConfig attribute) property_predictor() (mattertune.finetune.base.FinetuneModuleBase method) property_type() (mattertune.finetune.properties.EnergyPropertyConfig method) (mattertune.finetune.properties.ForcesPropertyConfig method) (mattertune.finetune.properties.GraphPropertyConfig method) (mattertune.finetune.properties.PropertyConfigBase method) (mattertune.finetune.properties.StressesPropertyConfig method) PropertyConfigBase (class in mattertune.finetune.properties) PropertyMetrics (class in mattertune.finetune.metrics) pruning_message_passing (mattertune.finetune.base.FinetuneModuleBaseConfig attribute)

Q

qint (mattertune.backbones.jmp.model.CutoffsConfig attribute) (mattertune.backbones.jmp.model.MaxNeighborsConfig attribute)

query (mattertune.data.mp.MPDatasetConfig attribute)

R

radius (mattertune.backbones.eqV2.model.FAIRChemAtomsToGraphSystemConfig attribute) (mattertune.backbones.orb.model.ORBSystemConfig attribute) recipes (mattertune.main.MatterTunerConfig attribute) ReduceOnPlateauConfig (class in mattertune.finetune.lr_scheduler) reduction (mattertune.finetune.loss.HuberLossConfig attribute) (mattertune.finetune.loss.L2MAELossConfig attribute) (mattertune.finetune.loss.MAELossConfig attribute) (mattertune.finetune.loss.MSELossConfig attribute) (mattertune.finetune.properties.GraphPropertyConfig attribute) references (mattertune.normalization.PerAtomReferencingNormalizerModule attribute) requires_disabled_inference_mode() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.m3gnet.model.M3GNetBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method)

reset_backbone (mattertune.finetune.base.FinetuneModuleBaseConfig attribute) reset_output_heads (mattertune.finetune.base.FinetuneModuleBaseConfig attribute) rms (mattertune.normalization.RMSNormalizerConfig attribute) (mattertune.normalization.RMSNormalizerModule attribute) RMSNormalizerConfig (class in mattertune.normalization) RMSNormalizerModule (class in mattertune.normalization) run_ema_update_cpu() (in module mattertune.callbacks.ema)

S

sampler (mattertune.finetune.loader.DataLoaderKwargs attribute) save_dir (mattertune.loggers.CSVLoggerConfig attribute) (mattertune.loggers.TensorBoardLoggerConfig attribute) (mattertune.loggers.WandbLoggerConfig attribute) save_ema_model() (mattertune.callbacks.ema.EMA method) save_last (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) save_on_train_epoch_end (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) save_original_optimizer_state() (mattertune.callbacks.ema.EMA method) save_top_k (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) save_weights_only (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) set_disabled_heads() (mattertune.finetune.base.FinetuneModuleBase method) setup() (mattertune.backbones.m3gnet.model.M3GNetBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.data.datamodule.MatterTuneDataModule method) SGDConfig (class in mattertune.finetune.optimizer) shuffle (mattertune.data.datamodule.AutoSplitDataModuleConfig attribute) (mattertune.finetune.loader.DataLoaderKwargs attribute) shuffle_seed (mattertune.data.datamodule.AutoSplitDataModuleConfig attribute) split (mattertune.data.mptraj.MPTrajDatasetConfig attribute) src (mattertune.data.db.DBDatasetConfig attribute) (mattertune.data.json_data.JSONDatasetConfig attribute) (mattertune.data.omat24.OMAT24DatasetConfig attribute) (mattertune.data.xyz.XYZDatasetConfig attribute)

start_factor (mattertune.finetune.lr_scheduler.LinearLRConfig attribute) state_attr (mattertune.backbones.m3gnet.model.MatGLBatch attribute) (mattertune.backbones.m3gnet.model.MatGLData attribute) state_dict() (mattertune.callbacks.ema.EMAOptimizer method) std (mattertune.normalization.MeanStdNormalizerConfig attribute) (mattertune.normalization.MeanStdNormalizerModule attribute) step() (mattertune.callbacks.ema.EMAOptimizer method) step_size (mattertune.finetune.lr_scheduler.StepLRConfig attribute) StepLRConfig (class in mattertune.finetune.lr_scheduler) stopping_threshold (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) strain (mattertune.backbones.m3gnet.model.MatGLBatch attribute) strategy (mattertune.main.TrainerConfig attribute) stress_key (mattertune.data.db.DBDatasetConfig attribute) StressesPropertyConfig (class in mattertune.finetune.properties) strict (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) sub_dir (mattertune.loggers.TensorBoardLoggerConfig attribute) swap_ema_weights() (mattertune.callbacks.ema.EMAOptimizer method) swap_model_weights() (mattertune.callbacks.ema.EMA method) swap_tensors() (mattertune.callbacks.ema.EMAOptimizer method) switch_main_parameter_weights() (mattertune.callbacks.ema.EMAOptimizer method) system (mattertune.backbones.orb.model.ORBBackboneConfig attribute)

T

T_max (mattertune.finetune.lr_scheduler.CosineAnnealingLRConfig attribute) task (mattertune.data.matbench.MatbenchDatasetConfig attribute) task_name (mattertune.backbones.uma.model.UMABackboneConfig attribute) tasks (mattertune.data.json_data.JSONDatasetConfig attribute) TensorBoardLoggerConfig (class in mattertune.loggers) test_step() (mattertune.finetune.base.FinetuneModuleBase method) threebody_cutoff (mattertune.backbones.m3gnet.model.M3GNetGraphComputerConfig attribute) (mattertune.backbones.mattersim.model.MatterSimGraphConvertorConfig attribute) threshold (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) threshold_mode (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) timeout (mattertune.finetune.loader.DataLoaderKwargs attribute) total_iters (mattertune.finetune.lr_scheduler.ConstantLRConfig attribute) (mattertune.finetune.lr_scheduler.LinearLRConfig attribute) train (mattertune.data.datamodule.DatasetMapping attribute) (mattertune.data.datamodule.ManualSplitDataModuleConfig attribute) train_dataloader() (mattertune.data.datamodule.MatterTuneDataModule method) train_split (mattertune.data.datamodule.AutoSplitDataModuleConfig attribute) train_time_interval (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) trainable_parameters() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.mace_foundation.model.MACEBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.backbones.uma.model.UMABackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) trainer (mattertune.main.MatterTunerConfig attribute) (mattertune.main.TuneOutput attribute)

TrainerConfig (class in mattertune.main) training_step() (mattertune.finetune.base.FinetuneModuleBase method) tune() (mattertune.main.MatterTuner method) TuneOutput (class in mattertune.main) twobody_cutoff (mattertune.backbones.mattersim.model.MatterSimGraphConvertorConfig attribute) type (mattertune.data.atoms_list.AtomsListDatasetConfig attribute) (mattertune.data.db.DBDatasetConfig attribute) (mattertune.data.json_data.JSONDatasetConfig attribute) (mattertune.data.matbench.MatbenchDatasetConfig attribute) (mattertune.data.mp.MPDatasetConfig attribute) (mattertune.data.mptraj.MPTrajDatasetConfig attribute) (mattertune.data.omat24.OMAT24DatasetConfig attribute) (mattertune.data.xyz.XYZDatasetConfig attribute) (mattertune.finetune.lr_scheduler.ConstantLRConfig attribute) (mattertune.finetune.lr_scheduler.CosineAnnealingLRConfig attribute) (mattertune.finetune.lr_scheduler.ExponentialConfig attribute) (mattertune.finetune.lr_scheduler.LinearLRConfig attribute) (mattertune.finetune.lr_scheduler.MultiStepLRConfig attribute) (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) (mattertune.finetune.lr_scheduler.StepLRConfig attribute) (mattertune.finetune.properties.EnergyPropertyConfig attribute) (mattertune.finetune.properties.ForcesPropertyConfig attribute) (mattertune.finetune.properties.GraphPropertyConfig attribute) (mattertune.finetune.properties.StressesPropertyConfig attribute) (mattertune.loggers.CSVLoggerConfig attribute) (mattertune.loggers.TensorBoardLoggerConfig attribute) (mattertune.loggers.WandbLoggerConfig attribute)

U

UMABackboneConfig (class in mattertune.backbones.uma.model) UMABackboneModule (class in mattertune.backbones.uma.model)

update() (mattertune.callbacks.ema.EMAOptimizer method) using_partition (mattertune.finetune.base.FinetuneModuleBaseConfig attribute)

V

val_check_interval (mattertune.main.TrainerConfig attribute) val_dataloader() (mattertune.data.datamodule.MatterTuneDataModule method) validate_original_weights (mattertune.callbacks.ema.EMAConfig attribute) validation (mattertune.data.datamodule.DatasetMapping attribute) (mattertune.data.datamodule.ManualSplitDataModuleConfig attribute) validation_split (mattertune.data.datamodule.AutoSplitDataModuleConfig attribute)

validation_step() (mattertune.finetune.base.FinetuneModuleBase method) verbose (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) version (mattertune.loggers.CSVLoggerConfig attribute) (mattertune.loggers.TensorBoardLoggerConfig attribute) (mattertune.loggers.WandbLoggerConfig attribute) voigt_6_to_full_3x3_stress_torch() (in module mattertune.backbones.util)

W

WandbLoggerConfig (class in mattertune.loggers) weight_decay (mattertune.finetune.optimizer.AdamConfig attribute) (mattertune.finetune.optimizer.AdamWConfig attribute) (mattertune.finetune.optimizer.SGDConfig attribute)

worker_init_fn (mattertune.finetune.loader.DataLoaderKwargs attribute) write_on_epoch_end() (mattertune.callbacks.multi_gpu_writer.CustomWriter method)

X

XYZDataset (class in mattertune.data.xyz)

XYZDatasetConfig (class in mattertune.data.xyz)