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.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.PerAtomReferencingNormalizerModule method) (mattertune.normalization.RMSNormalizerModule method) (mattertune.wrappers.ase_calculator.MatterTuneCalculator method) (mattertune.wrappers.ase_calculator.MatterTuneIntenseCalculator method) (mattertune.wrappers.property_predictor.MatterTuneInternalFeaturePredictor method) (mattertune.wrappers.property_predictor.MatterTunePropertyPredictor method)

A

accelerator (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) AdamConfig (class in mattertune.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.optimizer) (class in mattertune.finetune.optimizer) AdamWConfig (class in mattertune.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.optimizer) (class in mattertune.finetune.optimizer) add_param_group() (mattertune.callbacks.ema.EMAOptimizer method) additional_init_parameters (mattertune.configs.loggers.WandbLoggerConfig attribute) (mattertune.configs.WandbLoggerConfig attribute) (mattertune.loggers.WandbLoggerConfig attribute) additional_params (mattertune.configs.loggers.TensorBoardLoggerConfig attribute) (mattertune.configs.TensorBoardLoggerConfig attribute) (mattertune.loggers.TensorBoardLoggerConfig attribute) additional_trainer_kwargs (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) aeaint (mattertune.backbones.jmp.model.CutoffsConfig attribute) (mattertune.backbones.jmp.model.MaxNeighborsConfig attribute) (mattertune.configs.backbones.CutoffsConfig attribute) (mattertune.configs.backbones.jmp.CutoffsConfig attribute) (mattertune.configs.backbones.jmp.MaxNeighborsConfig attribute) (mattertune.configs.backbones.jmp.model.CutoffsConfig attribute) (mattertune.configs.backbones.jmp.model.MaxNeighborsConfig attribute) (mattertune.configs.backbones.MaxNeighborsConfig attribute) (mattertune.configs.CutoffsConfig attribute) (mattertune.configs.MaxNeighborsConfig attribute) aint (mattertune.backbones.jmp.model.CutoffsConfig attribute) (mattertune.backbones.jmp.model.MaxNeighborsConfig attribute) (mattertune.configs.backbones.CutoffsConfig attribute) (mattertune.configs.backbones.jmp.CutoffsConfig attribute) (mattertune.configs.backbones.jmp.MaxNeighborsConfig attribute) (mattertune.configs.backbones.jmp.model.CutoffsConfig attribute) (mattertune.configs.backbones.jmp.model.MaxNeighborsConfig attribute) (mattertune.configs.backbones.MaxNeighborsConfig attribute) (mattertune.configs.CutoffsConfig attribute) (mattertune.configs.MaxNeighborsConfig attribute) all_parameters() (mattertune.callbacks.ema.EMAOptimizer method) allow_zero_length_dataloader_with_multiple_devices (mattertune.data.datamodule.MatterTuneDataModule attribute) alpha_pattern (mattertune.configs.LoraConfig attribute) (mattertune.configs.recipes.lora.LoraConfig attribute) (mattertune.configs.recipes.LoraConfig attribute) amsgrad (mattertune.configs.AdamConfig attribute) (mattertune.configs.AdamWConfig attribute) (mattertune.configs.finetune.AdamConfig attribute) (mattertune.configs.finetune.AdamWConfig attribute) (mattertune.configs.finetune.optimizer.AdamConfig attribute) (mattertune.configs.finetune.optimizer.AdamWConfig attribute) (mattertune.finetune.optimizer.AdamConfig attribute) (mattertune.finetune.optimizer.AdamWConfig attribute) anonymous (mattertune.configs.loggers.WandbLoggerConfig attribute) (mattertune.configs.WandbLoggerConfig attribute) (mattertune.loggers.WandbLoggerConfig attribute) api (mattertune.configs.data.mp.MPDatasetConfig attribute) (mattertune.configs.data.MPDatasetConfig attribute) (mattertune.configs.MPDatasetConfig attribute) (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.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) ase_calculator() (mattertune.finetune.base.FinetuneModuleBase method) ase_calculator_property_name() (mattertune.configs.EnergyPropertyConfig method) (mattertune.configs.finetune.EnergyPropertyConfig method) (mattertune.configs.finetune.ForcesPropertyConfig method) (mattertune.configs.finetune.GraphPropertyConfig method) (mattertune.configs.finetune.properties.EnergyPropertyConfig method) (mattertune.configs.finetune.properties.ForcesPropertyConfig method) (mattertune.configs.finetune.properties.GraphPropertyConfig method) (mattertune.configs.finetune.properties.PropertyConfigBase method) (mattertune.configs.finetune.properties.StressesPropertyConfig method) (mattertune.configs.finetune.PropertyConfigBase method) (mattertune.configs.finetune.StressesPropertyConfig method) (mattertune.configs.ForcesPropertyConfig method) (mattertune.configs.GraphPropertyConfig method) (mattertune.configs.PropertyConfigBase method) (mattertune.configs.StressesPropertyConfig method) (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.configs.AtomsListDatasetConfig attribute) (mattertune.configs.data.atoms_list.AtomsListDatasetConfig attribute) (mattertune.configs.data.AtomsListDatasetConfig attribute) (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.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) atoms_to_graph (mattertune.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.configs.backbones.EqV2BackboneConfig attribute) (mattertune.configs.EqV2BackboneConfig attribute) AtomsListDataset (class in mattertune.data.atoms_list) AtomsListDatasetConfig (class in mattertune.configs) (class in mattertune.configs.data) (class in mattertune.configs.data.atoms_list) (class in mattertune.data.atoms_list) auto_insert_metric_name (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.ModelCheckpointConfig attribute) (mattertune.configs.main.ModelCheckpointConfig attribute) (mattertune.configs.ModelCheckpointConfig attribute) AutoSplitDataModuleConfig (class in mattertune.configs) (class in mattertune.configs.data) (class in mattertune.configs.data.datamodule) (class in mattertune.data.datamodule)

B

backbone_output (mattertune.finetune.base.ModelOutput attribute) backbone_registry (in module mattertune.registry) batch_sampler (mattertune.finetune.loader.DataLoaderKwargs attribute) batch_size (mattertune.configs.data.AutoSplitDataModuleConfig attribute) (mattertune.configs.data.datamodule.AutoSplitDataModuleConfig attribute) (mattertune.configs.data.datamodule.DataModuleBaseConfig attribute) (mattertune.configs.data.datamodule.ManualSplitDataModuleConfig attribute) (mattertune.configs.data.DataModuleBaseConfig attribute) (mattertune.configs.data.ManualSplitDataModuleConfig attribute) (mattertune.configs.DataModuleBaseConfig attribute) (mattertune.data.datamodule.AutoSplitDataModuleConfig attribute) (mattertune.data.datamodule.DataModuleBaseConfig attribute) (mattertune.data.datamodule.ManualSplitDataModuleConfig 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.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method)

betas (mattertune.configs.AdamConfig attribute) (mattertune.configs.AdamWConfig attribute) (mattertune.configs.finetune.AdamConfig attribute) (mattertune.configs.finetune.AdamWConfig attribute) (mattertune.configs.finetune.optimizer.AdamConfig attribute) (mattertune.configs.finetune.optimizer.AdamWConfig attribute) (mattertune.finetune.optimizer.AdamConfig attribute) (mattertune.finetune.optimizer.AdamWConfig attribute) bias (mattertune.configs.LoraConfig attribute) (mattertune.configs.recipes.lora.LoraConfig attribute) (mattertune.configs.recipes.LoraConfig attribute)

C

calculate() (mattertune.wrappers.ase_calculator.MatterTuneCalculator method) (mattertune.wrappers.ase_calculator.MatterTuneIntenseCalculator method) check_finite (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.EarlyStoppingConfig attribute) (mattertune.configs.EarlyStoppingConfig attribute) (mattertune.configs.main.EarlyStoppingConfig attribute) check_on_train_epoch_end (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.EarlyStoppingConfig attribute) (mattertune.configs.EarlyStoppingConfig attribute) (mattertune.configs.main.EarlyStoppingConfig attribute) check_val_every_n_epoch (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) checkpoint (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) checkpoint_name (mattertune.configs.loggers.WandbLoggerConfig attribute) (mattertune.configs.WandbLoggerConfig attribute) (mattertune.loggers.WandbLoggerConfig attribute) checkpoint_path (mattertune.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.configs.backbones.EqV2BackboneConfig attribute) (mattertune.configs.EqV2BackboneConfig attribute) ckpt_path (mattertune.backbones.m3gnet.model.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.M3GNetBackboneConfig attribute) (mattertune.configs.M3GNetBackboneConfig attribute) collate_fn() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.m3gnet.model.M3GNetBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule 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.configs.finetune.ForcesPropertyConfig attribute) (mattertune.configs.finetune.properties.ForcesPropertyConfig attribute) (mattertune.configs.finetune.properties.StressesPropertyConfig attribute) (mattertune.configs.finetune.StressesPropertyConfig attribute) (mattertune.configs.ForcesPropertyConfig attribute) (mattertune.configs.StressesPropertyConfig attribute) (mattertune.finetune.properties.ForcesPropertyConfig attribute) (mattertune.finetune.properties.StressesPropertyConfig attribute) ConstantLRConfig (class in mattertune.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.lr_scheduler) (class in mattertune.finetune.lr_scheduler) construct_callback() (mattertune.callbacks.ema.EMAConfig method) (mattertune.configs.callbacks.ema.EMAConfig method) (mattertune.configs.callbacks.EMAConfig method) (mattertune.configs.EMAConfig method) (mattertune.configs.main.EMAConfig method) cooldown (mattertune.configs.finetune.base.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.ReduceOnPlateauConfig attribute) (mattertune.configs.ReduceOnPlateauConfig attribute) (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) CosineAnnealingLRConfig (class in mattertune.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.lr_scheduler) (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.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) cpu_offload (mattertune.callbacks.ema.EMAConfig attribute) (mattertune.configs.callbacks.ema.EMAConfig attribute) (mattertune.configs.callbacks.EMAConfig attribute) (mattertune.configs.EMAConfig attribute) (mattertune.configs.EMARecipeConfig attribute) (mattertune.configs.main.EMAConfig attribute) (mattertune.configs.recipes.ema.EMARecipeConfig attribute) (mattertune.configs.recipes.EMARecipeConfig attribute) create_callback() (mattertune.callbacks.early_stopping.EarlyStoppingConfig method) (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig method) (mattertune.configs.callbacks.early_stopping.EarlyStoppingConfig method) (mattertune.configs.callbacks.EarlyStoppingConfig method) (mattertune.configs.callbacks.model_checkpoint.ModelCheckpointConfig method) (mattertune.configs.callbacks.ModelCheckpointConfig method) (mattertune.configs.EarlyStoppingConfig method) (mattertune.configs.main.EarlyStoppingConfig method) (mattertune.configs.main.ModelCheckpointConfig method) (mattertune.configs.ModelCheckpointConfig method) create_dataloader() (in module mattertune.finetune.loader) (mattertune.finetune.base.FinetuneModuleBase method) create_dataset() (mattertune.configs.AtomsListDatasetConfig method) (mattertune.configs.data.atoms_list.AtomsListDatasetConfig method) (mattertune.configs.data.atoms_list.DatasetConfigBase method) (mattertune.configs.data.AtomsListDatasetConfig method) (mattertune.configs.data.base.DatasetConfigBase method) (mattertune.configs.data.DatasetConfigBase method) (mattertune.configs.data.db.DatasetConfigBase method) (mattertune.configs.data.db.DBDatasetConfig method) (mattertune.configs.data.DBDatasetConfig method) (mattertune.configs.data.json_data.DatasetConfigBase method) (mattertune.configs.data.json_data.JSONDatasetConfig method) (mattertune.configs.data.JSONDatasetConfig method) (mattertune.configs.data.matbench.DatasetConfigBase method) (mattertune.configs.data.matbench.MatbenchDatasetConfig method) (mattertune.configs.data.MatbenchDatasetConfig method) (mattertune.configs.data.mp.DatasetConfigBase method) (mattertune.configs.data.mp.MPDatasetConfig method) (mattertune.configs.data.MPDatasetConfig method) (mattertune.configs.data.mptraj.DatasetConfigBase method) (mattertune.configs.data.mptraj.MPTrajDatasetConfig method) (mattertune.configs.data.MPTrajDatasetConfig method) (mattertune.configs.data.omat24.DatasetConfigBase method) (mattertune.configs.data.omat24.OMAT24DatasetConfig method) (mattertune.configs.data.OMAT24DatasetConfig method) (mattertune.configs.data.xyz.DatasetConfigBase method) (mattertune.configs.data.xyz.XYZDatasetConfig method) (mattertune.configs.data.XYZDatasetConfig method) (mattertune.configs.DatasetConfigBase method) (mattertune.configs.DBDatasetConfig method) (mattertune.configs.JSONDatasetConfig method) (mattertune.configs.MatbenchDatasetConfig method) (mattertune.configs.MPDatasetConfig method) (mattertune.configs.MPTrajDatasetConfig method) (mattertune.configs.OMAT24DatasetConfig method) (mattertune.configs.XYZDatasetConfig method) (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.configs.AutoSplitDataModuleConfig method) (mattertune.configs.data.AutoSplitDataModuleConfig method) (mattertune.configs.data.datamodule.AutoSplitDataModuleConfig method) (mattertune.configs.data.datamodule.DataModuleBaseConfig method) (mattertune.configs.data.datamodule.ManualSplitDataModuleConfig method) (mattertune.configs.data.DataModuleBaseConfig method) (mattertune.configs.data.ManualSplitDataModuleConfig method) (mattertune.configs.DataModuleBaseConfig method) (mattertune.configs.ManualSplitDataModuleConfig method) (mattertune.data.datamodule.AutoSplitDataModuleConfig method) (mattertune.data.datamodule.DataModuleBaseConfig method) (mattertune.data.datamodule.ManualSplitDataModuleConfig method) create_lightning_callback() (mattertune.configs.EMARecipeConfig method) (mattertune.configs.LoRARecipeConfig method) (mattertune.configs.NoOpRecipeConfig method) (mattertune.configs.RecipeConfigBase method) (mattertune.configs.recipes.base.RecipeConfigBase method) (mattertune.configs.recipes.ema.EMARecipeConfig method) (mattertune.configs.recipes.ema.RecipeConfigBase method) (mattertune.configs.recipes.EMARecipeConfig method) (mattertune.configs.recipes.lora.LoRARecipeConfig method) (mattertune.configs.recipes.lora.RecipeConfigBase method) (mattertune.configs.recipes.LoRARecipeConfig method) (mattertune.configs.recipes.noop.NoOpRecipeConfig method) (mattertune.configs.recipes.noop.RecipeConfigBase method) (mattertune.configs.recipes.NoOpRecipeConfig method) (mattertune.configs.recipes.RecipeConfigBase method) create_logger() (mattertune.configs.CSVLoggerConfig method) (mattertune.configs.loggers.CSVLoggerConfig method) (mattertune.configs.loggers.TensorBoardLoggerConfig method) (mattertune.configs.loggers.WandbLoggerConfig method) (mattertune.configs.main.CSVLoggerConfig method) (mattertune.configs.TensorBoardLoggerConfig method) (mattertune.configs.WandbLoggerConfig method) (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.mattersim.model.MatterSimBackboneConfig method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneConfig method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.configs.backbones.eqV2.EqV2BackboneConfig method) (mattertune.configs.backbones.eqV2.FinetuneModuleBaseConfig method) (mattertune.configs.backbones.eqV2.model.EqV2BackboneConfig method) (mattertune.configs.backbones.eqV2.model.FinetuneModuleBaseConfig method) (mattertune.configs.backbones.EqV2BackboneConfig method) (mattertune.configs.backbones.FinetuneModuleBaseConfig method) (mattertune.configs.backbones.jmp.FinetuneModuleBaseConfig method) (mattertune.configs.backbones.jmp.JMPBackboneConfig method) (mattertune.configs.backbones.jmp.model.FinetuneModuleBaseConfig method) (mattertune.configs.backbones.jmp.model.JMPBackboneConfig method) (mattertune.configs.backbones.JMPBackboneConfig method) (mattertune.configs.backbones.m3gnet.FinetuneModuleBaseConfig method) (mattertune.configs.backbones.m3gnet.M3GNetBackboneConfig method) (mattertune.configs.backbones.m3gnet.model.FinetuneModuleBaseConfig method) (mattertune.configs.backbones.m3gnet.model.M3GNetBackboneConfig method) (mattertune.configs.backbones.M3GNetBackboneConfig method) (mattertune.configs.backbones.mattersim.FinetuneModuleBaseConfig method) (mattertune.configs.backbones.mattersim.MatterSimBackboneConfig method) (mattertune.configs.backbones.mattersim.model.FinetuneModuleBaseConfig method) (mattertune.configs.backbones.mattersim.model.MatterSimBackboneConfig method) (mattertune.configs.backbones.MatterSimBackboneConfig method) (mattertune.configs.backbones.orb.FinetuneModuleBaseConfig method) (mattertune.configs.backbones.orb.model.FinetuneModuleBaseConfig method) (mattertune.configs.backbones.orb.model.ORBBackboneConfig method) (mattertune.configs.backbones.orb.ORBBackboneConfig method) (mattertune.configs.backbones.ORBBackboneConfig method) (mattertune.configs.EqV2BackboneConfig method) (mattertune.configs.finetune.base.FinetuneModuleBaseConfig method) (mattertune.configs.finetune.FinetuneModuleBaseConfig method) (mattertune.configs.FinetuneModuleBaseConfig method) (mattertune.configs.JMPBackboneConfig method) (mattertune.configs.M3GNetBackboneConfig method) (mattertune.configs.MatterSimBackboneConfig method) (mattertune.configs.ORBBackboneConfig method) (mattertune.configs.registry.FinetuneModuleBaseConfig 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.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) create_normalizer_module() (mattertune.configs.MeanStdNormalizerConfig method) (mattertune.configs.normalization.MeanStdNormalizerConfig method) (mattertune.configs.normalization.NormalizerConfigBase method) (mattertune.configs.normalization.PerAtomReferencingNormalizerConfig method) (mattertune.configs.normalization.RMSNormalizerConfig method) (mattertune.configs.NormalizerConfigBase method) (mattertune.configs.PerAtomReferencingNormalizerConfig method) (mattertune.configs.RMSNormalizerConfig method) (mattertune.normalization.MeanStdNormalizerConfig method) (mattertune.normalization.NormalizerConfigBase 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.configs) (class in mattertune.configs.loggers) (class in mattertune.configs.main) (class in mattertune.loggers) cutoff (mattertune.backbones.m3gnet.model.M3GNetGraphComputerConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetGraphComputerConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetGraphComputerConfig attribute) (mattertune.configs.backbones.M3GNetGraphComputerConfig attribute) (mattertune.configs.M3GNetGraphComputerConfig attribute) cutoffs (mattertune.backbones.jmp.model.JMPGraphComputerConfig attribute) (mattertune.configs.backbones.jmp.JMPGraphComputerConfig attribute) (mattertune.configs.backbones.jmp.model.JMPGraphComputerConfig attribute) (mattertune.configs.backbones.JMPGraphComputerConfig attribute) (mattertune.configs.JMPGraphComputerConfig attribute) CutoffsConfig (class in mattertune.backbones.jmp.model) (class in mattertune.configs) (class in mattertune.configs.backbones) (class in mattertune.configs.backbones.jmp) (class in mattertune.configs.backbones.jmp.model)

D

data (mattertune.configs.main.MatterTunerConfig attribute) (mattertune.configs.MatterTunerConfig attribute) (mattertune.main.MatterTunerConfig attribute) data_registry (in module mattertune.registry) dataloader_kwargs() (mattertune.configs.data.datamodule.DataModuleBaseConfig method) (mattertune.configs.data.DataModuleBaseConfig method) (mattertune.configs.DataModuleBaseConfig method) (mattertune.data.datamodule.DataModuleBaseConfig method) DataLoaderKwargs (class in mattertune.finetune.loader) DataModuleBaseConfig (class in mattertune.configs) (class in mattertune.configs.data) (class in mattertune.configs.data.datamodule) (class in mattertune.data.datamodule) dataset (mattertune.configs.AutoSplitDataModuleConfig attribute) (mattertune.configs.data.AutoSplitDataModuleConfig attribute) (mattertune.configs.data.datamodule.AutoSplitDataModuleConfig attribute) (mattertune.data.datamodule.AutoSplitDataModuleConfig attribute) dataset_configs() (mattertune.configs.AutoSplitDataModuleConfig method) (mattertune.configs.data.AutoSplitDataModuleConfig method) (mattertune.configs.data.datamodule.AutoSplitDataModuleConfig method) (mattertune.configs.data.datamodule.DataModuleBaseConfig method) (mattertune.configs.data.datamodule.ManualSplitDataModuleConfig method) (mattertune.configs.data.DataModuleBaseConfig method) (mattertune.configs.data.ManualSplitDataModuleConfig method) (mattertune.configs.DataModuleBaseConfig method) (mattertune.configs.ManualSplitDataModuleConfig method) (mattertune.data.datamodule.AutoSplitDataModuleConfig method) (mattertune.data.datamodule.DataModuleBaseConfig method) (mattertune.data.datamodule.ManualSplitDataModuleConfig method) DatasetConfigBase (class in mattertune.configs) (class in mattertune.configs.data) (class in mattertune.configs.data.atoms_list) (class in mattertune.configs.data.base) (class in mattertune.configs.data.db) (class in mattertune.configs.data.json_data) (class in mattertune.configs.data.matbench) (class in mattertune.configs.data.mp) (class in mattertune.configs.data.mptraj) (class in mattertune.configs.data.omat24) (class in mattertune.configs.data.xyz) (class in mattertune.data.base) DatasetMapping (class in mattertune.data.datamodule) DBDataset (class in mattertune.data.db) DBDatasetConfig (class in mattertune.configs) (class in mattertune.configs.data) (class in mattertune.configs.data.db) (class in mattertune.data.db) decay (mattertune.callbacks.ema.EMAConfig attribute) (mattertune.configs.callbacks.ema.EMAConfig attribute) (mattertune.configs.callbacks.EMAConfig attribute) (mattertune.configs.EMAConfig attribute) (mattertune.configs.EMARecipeConfig attribute) (mattertune.configs.main.EMAConfig attribute) (mattertune.configs.recipes.ema.EMARecipeConfig attribute) (mattertune.configs.recipes.EMARecipeConfig attribute) default_hp_metric (mattertune.configs.loggers.TensorBoardLoggerConfig attribute) (mattertune.configs.TensorBoardLoggerConfig attribute) (mattertune.loggers.TensorBoardLoggerConfig attribute)

delta (mattertune.configs.finetune.HuberLossConfig attribute) (mattertune.configs.finetune.loss.HuberLossConfig attribute) (mattertune.configs.HuberLossConfig attribute) (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.PerAtomReferencingNormalizerModule method) (mattertune.normalization.RMSNormalizerModule method) deterministic (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) devices (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) dir (mattertune.configs.loggers.WandbLoggerConfig attribute) (mattertune.configs.WandbLoggerConfig attribute) (mattertune.loggers.WandbLoggerConfig attribute) dirpath (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.ModelCheckpointConfig attribute) (mattertune.configs.main.ModelCheckpointConfig attribute) (mattertune.configs.ModelCheckpointConfig attribute) divergence_threshold (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.EarlyStoppingConfig attribute) (mattertune.configs.EarlyStoppingConfig attribute) (mattertune.configs.main.EarlyStoppingConfig attribute) down_sample (mattertune.configs.data.xyz.XYZDatasetConfig attribute) (mattertune.configs.data.XYZDatasetConfig attribute) (mattertune.configs.XYZDatasetConfig attribute) (mattertune.data.xyz.XYZDatasetConfig attribute) down_sample_refill (mattertune.configs.data.xyz.XYZDatasetConfig attribute) (mattertune.configs.data.XYZDatasetConfig attribute) (mattertune.configs.XYZDatasetConfig attribute) (mattertune.data.xyz.XYZDatasetConfig attribute) drop_last (mattertune.finetune.loader.DataLoaderKwargs attribute) DType (in module mattertune.finetune.properties) dtype (mattertune.configs.EnergyPropertyConfig attribute) (mattertune.configs.finetune.EnergyPropertyConfig attribute) (mattertune.configs.finetune.ForcesPropertyConfig attribute) (mattertune.configs.finetune.GraphPropertyConfig attribute) (mattertune.configs.finetune.properties.EnergyPropertyConfig attribute) (mattertune.configs.finetune.properties.ForcesPropertyConfig attribute) (mattertune.configs.finetune.properties.GraphPropertyConfig attribute) (mattertune.configs.finetune.properties.PropertyConfigBase attribute) (mattertune.configs.finetune.properties.StressesPropertyConfig attribute) (mattertune.configs.finetune.PropertyConfigBase attribute) (mattertune.configs.finetune.StressesPropertyConfig attribute) (mattertune.configs.ForcesPropertyConfig attribute) (mattertune.configs.PropertyConfigBase attribute) (mattertune.configs.StressesPropertyConfig attribute) (mattertune.finetune.properties.EnergyPropertyConfig attribute) (mattertune.finetune.properties.ForcesPropertyConfig attribute) (mattertune.finetune.properties.GraphPropertyConfig attribute) (mattertune.finetune.properties.PropertyConfigBase attribute) (mattertune.finetune.properties.StressesPropertyConfig attribute)

E

early_stopping (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) EarlyStoppingConfig (class in mattertune.callbacks.early_stopping) (class in mattertune.configs) (class in mattertune.configs.callbacks) (class in mattertune.configs.callbacks.early_stopping) (class in mattertune.configs.main) element_types (mattertune.backbones.m3gnet.model.M3GNetGraphComputerConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetGraphComputerConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetGraphComputerConfig attribute) (mattertune.configs.backbones.M3GNetGraphComputerConfig attribute) (mattertune.configs.M3GNetGraphComputerConfig attribute) elements (mattertune.configs.data.mptraj.MPTrajDatasetConfig attribute) (mattertune.configs.data.MPTrajDatasetConfig attribute) (mattertune.configs.MPTrajDatasetConfig attribute) (mattertune.data.mptraj.MPTrajDatasetConfig attribute) EMA (class in mattertune.callbacks.ema) ema (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) ema_update() (in module mattertune.callbacks.ema) EMAConfig (class in mattertune.callbacks.ema) (class in mattertune.configs) (class in mattertune.configs.callbacks) (class in mattertune.configs.callbacks.ema) (class in mattertune.configs.main) EMAOptimizer (class in mattertune.callbacks.ema) EMARecipeConfig (class in mattertune.configs) (class in mattertune.configs.recipes) (class in mattertune.configs.recipes.ema) enable_version_counter (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.ModelCheckpointConfig attribute) (mattertune.configs.main.ModelCheckpointConfig attribute) (mattertune.configs.ModelCheckpointConfig attribute) end_factor (mattertune.configs.finetune.LinearLRConfig attribute) (mattertune.configs.finetune.lr_scheduler.LinearLRConfig attribute) (mattertune.configs.LinearLRConfig attribute) (mattertune.finetune.lr_scheduler.LinearLRConfig attribute) energy_key (mattertune.configs.data.db.DBDatasetConfig attribute) (mattertune.configs.data.DBDatasetConfig attribute) (mattertune.configs.DBDatasetConfig attribute) (mattertune.data.db.DBDatasetConfig attribute) EnergyPropertyConfig (class in mattertune.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.properties) (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.mattersim.model.MatterSimBackboneConfig class method) (mattertune.backbones.orb.model.ORBBackboneConfig class method) (mattertune.configs.backbones.eqV2.EqV2BackboneConfig class method) (mattertune.configs.backbones.eqV2.FinetuneModuleBaseConfig class method) (mattertune.configs.backbones.eqV2.model.EqV2BackboneConfig class method) (mattertune.configs.backbones.eqV2.model.FinetuneModuleBaseConfig class method) (mattertune.configs.backbones.EqV2BackboneConfig class method) (mattertune.configs.backbones.FinetuneModuleBaseConfig class method) (mattertune.configs.backbones.jmp.FinetuneModuleBaseConfig class method) (mattertune.configs.backbones.jmp.JMPBackboneConfig class method) (mattertune.configs.backbones.jmp.model.FinetuneModuleBaseConfig class method) (mattertune.configs.backbones.jmp.model.JMPBackboneConfig class method) (mattertune.configs.backbones.JMPBackboneConfig class method) (mattertune.configs.backbones.m3gnet.FinetuneModuleBaseConfig class method) (mattertune.configs.backbones.m3gnet.M3GNetBackboneConfig class method) (mattertune.configs.backbones.m3gnet.model.FinetuneModuleBaseConfig class method) (mattertune.configs.backbones.m3gnet.model.M3GNetBackboneConfig class method) (mattertune.configs.backbones.M3GNetBackboneConfig class method) (mattertune.configs.backbones.mattersim.FinetuneModuleBaseConfig class method) (mattertune.configs.backbones.mattersim.MatterSimBackboneConfig class method) (mattertune.configs.backbones.mattersim.model.FinetuneModuleBaseConfig class method) (mattertune.configs.backbones.mattersim.model.MatterSimBackboneConfig class method) (mattertune.configs.backbones.MatterSimBackboneConfig class method) (mattertune.configs.backbones.orb.FinetuneModuleBaseConfig class method) (mattertune.configs.backbones.orb.model.FinetuneModuleBaseConfig class method) (mattertune.configs.backbones.orb.model.ORBBackboneConfig class method) (mattertune.configs.backbones.orb.ORBBackboneConfig class method) (mattertune.configs.backbones.ORBBackboneConfig class method) (mattertune.configs.data.atoms_list.DatasetConfigBase class method) (mattertune.configs.data.base.DatasetConfigBase class method) (mattertune.configs.data.DatasetConfigBase class method) (mattertune.configs.data.db.DatasetConfigBase class method) (mattertune.configs.data.json_data.DatasetConfigBase class method) (mattertune.configs.data.matbench.DatasetConfigBase class method) (mattertune.configs.data.mp.DatasetConfigBase class method) (mattertune.configs.data.mptraj.DatasetConfigBase class method) (mattertune.configs.data.omat24.DatasetConfigBase class method) (mattertune.configs.data.xyz.DatasetConfigBase class method) (mattertune.configs.DatasetConfigBase class method) (mattertune.configs.EqV2BackboneConfig class method) (mattertune.configs.finetune.base.FinetuneModuleBaseConfig class method) (mattertune.configs.finetune.FinetuneModuleBaseConfig class method) (mattertune.configs.FinetuneModuleBaseConfig class method) (mattertune.configs.JMPBackboneConfig class method) (mattertune.configs.LoRARecipeConfig class method) (mattertune.configs.M3GNetBackboneConfig class method) (mattertune.configs.MatterSimBackboneConfig class method) (mattertune.configs.ORBBackboneConfig class method) (mattertune.configs.RecipeConfigBase class method) (mattertune.configs.recipes.base.RecipeConfigBase class method) (mattertune.configs.recipes.ema.RecipeConfigBase class method) (mattertune.configs.recipes.lora.LoRARecipeConfig class method) (mattertune.configs.recipes.lora.RecipeConfigBase class method) (mattertune.configs.recipes.LoRARecipeConfig class method) (mattertune.configs.recipes.noop.RecipeConfigBase class method) (mattertune.configs.recipes.RecipeConfigBase class method) (mattertune.configs.registry.FinetuneModuleBaseConfig class method) (mattertune.data.base.DatasetConfigBase class method) (mattertune.finetune.base.FinetuneModuleBaseConfig class method)

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

F

factor (mattertune.configs.ConstantLRConfig attribute) (mattertune.configs.finetune.base.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.ConstantLRConfig attribute) (mattertune.configs.finetune.lr_scheduler.ConstantLRConfig attribute) (mattertune.configs.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.ReduceOnPlateauConfig attribute) (mattertune.configs.ReduceOnPlateauConfig attribute) (mattertune.finetune.lr_scheduler.ConstantLRConfig attribute) (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) FAIRChemAtomsToGraphSystemConfig (class in mattertune.backbones.eqV2.model) (class in mattertune.configs) (class in mattertune.configs.backbones) (class in mattertune.configs.backbones.eqV2) (class in mattertune.configs.backbones.eqV2.model) fan_in_fan_out (mattertune.configs.LoraConfig attribute) (mattertune.configs.recipes.lora.LoraConfig attribute) (mattertune.configs.recipes.LoraConfig attribute) fields (mattertune.configs.data.mp.MPDatasetConfig attribute) (mattertune.configs.data.MPDatasetConfig attribute) (mattertune.configs.MPDatasetConfig attribute) (mattertune.data.mp.MPDatasetConfig attribute) filename (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.ModelCheckpointConfig attribute) (mattertune.configs.main.ModelCheckpointConfig attribute) (mattertune.configs.ModelCheckpointConfig attribute) FinetuneMetrics (class in mattertune.finetune.metrics) FinetuneModuleBase (class in mattertune.finetune.base) FinetuneModuleBaseConfig (class in mattertune.configs) (class in mattertune.configs.backbones) (class in mattertune.configs.backbones.eqV2) (class in mattertune.configs.backbones.eqV2.model) (class in mattertune.configs.backbones.jmp) (class in mattertune.configs.backbones.jmp.model) (class in mattertune.configs.backbones.m3gnet) (class in mattertune.configs.backbones.m3gnet.model) (class in mattertune.configs.backbones.mattersim) (class in mattertune.configs.backbones.mattersim.model) (class in mattertune.configs.backbones.orb) (class in mattertune.configs.backbones.orb.model) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.base) (class in mattertune.configs.registry) (class in mattertune.finetune.base) flush_logs_every_n_steps (mattertune.configs.CSVLoggerConfig attribute) (mattertune.configs.loggers.CSVLoggerConfig attribute) (mattertune.configs.main.CSVLoggerConfig attribute) (mattertune.loggers.CSVLoggerConfig attribute) fold_idx (mattertune.configs.data.matbench.MatbenchDatasetConfig attribute) (mattertune.configs.data.MatbenchDatasetConfig attribute) (mattertune.configs.MatbenchDatasetConfig attribute) (mattertune.data.matbench.MatbenchDatasetConfig attribute) forces_key (mattertune.configs.data.db.DBDatasetConfig attribute) (mattertune.configs.data.DBDatasetConfig attribute) (mattertune.configs.DBDatasetConfig attribute) (mattertune.data.db.DBDatasetConfig attribute) ForcesPropertyConfig (class in mattertune.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.properties) (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.configs.backbones.eqV2.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.EqV2BackboneConfig attribute) (mattertune.configs.backbones.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.JMPBackboneConfig attribute) (mattertune.configs.backbones.jmp.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.configs.backbones.JMPBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.mattersim.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.mattersim.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.orb.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.ORBBackboneConfig attribute) (mattertune.configs.backbones.orb.ORBBackboneConfig attribute) (mattertune.configs.backbones.ORBBackboneConfig attribute) (mattertune.configs.EqV2BackboneConfig attribute) (mattertune.configs.finetune.base.FinetuneModuleBaseConfig attribute) (mattertune.configs.finetune.FinetuneModuleBaseConfig attribute) (mattertune.configs.FinetuneModuleBaseConfig attribute) (mattertune.configs.JMPBackboneConfig attribute) (mattertune.configs.M3GNetBackboneConfig attribute) (mattertune.configs.MatterSimBackboneConfig attribute) (mattertune.configs.ORBBackboneConfig attribute) (mattertune.configs.registry.FinetuneModuleBaseConfig attribute) (mattertune.finetune.base.FinetuneModuleBaseConfig attribute)

from_ase_atoms() (mattertune.configs.EnergyPropertyConfig method) (mattertune.configs.finetune.EnergyPropertyConfig method) (mattertune.configs.finetune.ForcesPropertyConfig method) (mattertune.configs.finetune.GraphPropertyConfig method) (mattertune.configs.finetune.properties.EnergyPropertyConfig method) (mattertune.configs.finetune.properties.ForcesPropertyConfig method) (mattertune.configs.finetune.properties.GraphPropertyConfig method) (mattertune.configs.finetune.properties.PropertyConfigBase method) (mattertune.configs.finetune.properties.StressesPropertyConfig method) (mattertune.configs.finetune.PropertyConfigBase method) (mattertune.configs.finetune.StressesPropertyConfig method) (mattertune.configs.ForcesPropertyConfig method) (mattertune.configs.GraphPropertyConfig method) (mattertune.configs.PropertyConfigBase method) (mattertune.configs.StressesPropertyConfig method) (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) (mattertune.configs.backbones.CutoffsConfig class method) (mattertune.configs.backbones.jmp.CutoffsConfig class method) (mattertune.configs.backbones.jmp.model.CutoffsConfig class method) (mattertune.configs.CutoffsConfig class method) from_goc_base_proportions() (mattertune.backbones.jmp.model.MaxNeighborsConfig class method) (mattertune.configs.backbones.jmp.MaxNeighborsConfig class method) (mattertune.configs.backbones.jmp.model.MaxNeighborsConfig class method) (mattertune.configs.backbones.MaxNeighborsConfig class method) (mattertune.configs.MaxNeighborsConfig class method)

G

g (mattertune.backbones.m3gnet.model.MatGLBatch attribute) (mattertune.backbones.m3gnet.model.MatGLData attribute) gamma (mattertune.configs.ExponentialConfig attribute) (mattertune.configs.finetune.ExponentialConfig attribute) (mattertune.configs.finetune.lr_scheduler.ExponentialConfig attribute) (mattertune.configs.finetune.lr_scheduler.MultiStepLRConfig attribute) (mattertune.configs.finetune.lr_scheduler.StepLRConfig attribute) (mattertune.configs.finetune.MultiStepLRConfig attribute) (mattertune.configs.finetune.StepLRConfig attribute) (mattertune.configs.MultiStepLRConfig attribute) (mattertune.configs.StepLRConfig attribute) (mattertune.finetune.lr_scheduler.ExponentialConfig attribute) (mattertune.finetune.lr_scheduler.MultiStepLRConfig attribute) (mattertune.finetune.lr_scheduler.StepLRConfig attribute) generator (mattertune.finetune.loader.DataLoaderKwargs attribute) get_activation_cls() (in module mattertune.backbones.jmp.util) 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.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) gradient_clip_algorithm (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute)

gradient_clip_val (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) graph_computer (mattertune.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.backbones.m3gnet.model.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.jmp.JMPBackboneConfig attribute) (mattertune.configs.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.configs.backbones.JMPBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.M3GNetBackboneConfig attribute) (mattertune.configs.JMPBackboneConfig attribute) (mattertune.configs.M3GNetBackboneConfig attribute) graph_convertor (mattertune.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.mattersim.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.MatterSimBackboneConfig attribute) (mattertune.configs.MatterSimBackboneConfig attribute) graph_labels (mattertune.backbones.m3gnet.model.M3GNetGraphComputerConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetGraphComputerConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetGraphComputerConfig attribute) (mattertune.configs.backbones.M3GNetGraphComputerConfig attribute) (mattertune.configs.M3GNetGraphComputerConfig attribute) GraphPropertyConfig (class in mattertune.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.properties) (class in mattertune.finetune.properties)

H

has_threebody (mattertune.backbones.mattersim.model.MatterSimGraphConvertorConfig attribute) (mattertune.configs.backbones.mattersim.MatterSimGraphConvertorConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimGraphConvertorConfig attribute) (mattertune.configs.backbones.MatterSimGraphConvertorConfig attribute) (mattertune.configs.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.mattersim.model.MatterSimM3GNetBackboneModule class method) (mattertune.backbones.orb.model.ORBBackboneModule class method) (mattertune.finetune.base.FinetuneModuleBase class method)

HuberLossConfig (class in mattertune.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.loss) (class in mattertune.finetune.loss)

I

id (mattertune.configs.loggers.WandbLoggerConfig attribute) (mattertune.configs.WandbLoggerConfig attribute) (mattertune.loggers.WandbLoggerConfig attribute) ignore_gpu_batch_transform_error (mattertune.configs.backbones.eqV2.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.EqV2BackboneConfig attribute) (mattertune.configs.backbones.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.JMPBackboneConfig attribute) (mattertune.configs.backbones.jmp.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.configs.backbones.JMPBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.mattersim.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.mattersim.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.orb.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.ORBBackboneConfig attribute) (mattertune.configs.backbones.orb.ORBBackboneConfig attribute) (mattertune.configs.backbones.ORBBackboneConfig attribute) (mattertune.configs.EqV2BackboneConfig attribute) (mattertune.configs.finetune.base.FinetuneModuleBaseConfig attribute) (mattertune.configs.finetune.FinetuneModuleBaseConfig attribute) (mattertune.configs.FinetuneModuleBaseConfig attribute) (mattertune.configs.JMPBackboneConfig attribute) (mattertune.configs.M3GNetBackboneConfig attribute) (mattertune.configs.MatterSimBackboneConfig attribute) (mattertune.configs.ORBBackboneConfig attribute) (mattertune.configs.registry.FinetuneModuleBaseConfig attribute) (mattertune.finetune.base.FinetuneModuleBaseConfig attribute)

inference_mode (mattertune.configs.PeftConfig attribute) (mattertune.configs.recipes.lora.LoraConfig attribute) (mattertune.configs.recipes.lora.PeftConfig attribute) (mattertune.configs.recipes.LoraConfig attribute) (mattertune.configs.recipes.PeftConfig attribute) init_lora_weights (mattertune.configs.LoraConfig attribute) (mattertune.configs.recipes.lora.LoraConfig attribute) (mattertune.configs.recipes.LoraConfig attribute) internal_feature_predictor() (mattertune.finetune.base.FinetuneModuleBase method) IterableDatasetWrapper (class in mattertune.finetune.data_util)

J

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

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

L

l2_mae_loss() (in module mattertune.finetune.loss) L2MAELossConfig (class in mattertune.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.loss) (class in mattertune.finetune.loss) labels (mattertune.backbones.m3gnet.model.MatGLBatch attribute) (mattertune.backbones.m3gnet.model.MatGLData attribute) last_epoch (mattertune.configs.CosineAnnealingLRConfig attribute) (mattertune.configs.finetune.CosineAnnealingLRConfig attribute) (mattertune.configs.finetune.lr_scheduler.CosineAnnealingLRConfig attribute) (mattertune.finetune.lr_scheduler.CosineAnnealingLRConfig attribute) lattice (mattertune.backbones.m3gnet.model.MatGLBatch attribute) (mattertune.backbones.m3gnet.model.MatGLData attribute) layers_pattern (mattertune.configs.LoraConfig attribute) (mattertune.configs.recipes.lora.LoraConfig attribute) (mattertune.configs.recipes.LoraConfig attribute) layers_to_transform (mattertune.configs.LoraConfig attribute) (mattertune.configs.recipes.lora.LoraConfig attribute) (mattertune.configs.recipes.LoraConfig 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.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.lr_scheduler) (class in mattertune.finetune.lr_scheduler) load_state_dict() (mattertune.callbacks.ema.EMAOptimizer method) log_every_n_steps (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) log_graph (mattertune.configs.loggers.TensorBoardLoggerConfig attribute) (mattertune.configs.TensorBoardLoggerConfig attribute) (mattertune.loggers.TensorBoardLoggerConfig attribute) log_model (mattertune.configs.loggers.WandbLoggerConfig attribute) (mattertune.configs.WandbLoggerConfig attribute) (mattertune.loggers.WandbLoggerConfig attribute) log_rank_zero_only (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.EarlyStoppingConfig attribute) (mattertune.configs.EarlyStoppingConfig attribute) (mattertune.configs.main.EarlyStoppingConfig attribute) loggers (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) lora (mattertune.configs.LoRARecipeConfig attribute) (mattertune.configs.recipes.lora.LoRARecipeConfig attribute) (mattertune.configs.recipes.LoRARecipeConfig attribute) lora_alpha (mattertune.configs.LoraConfig attribute) (mattertune.configs.recipes.lora.LoraConfig attribute) (mattertune.configs.recipes.LoraConfig attribute) lora_dropout (mattertune.configs.LoraConfig attribute) (mattertune.configs.recipes.lora.LoraConfig attribute) (mattertune.configs.recipes.LoraConfig attribute) LoraConfig (class in mattertune.configs) (class in mattertune.configs.recipes) (class in mattertune.configs.recipes.lora) LoRARecipeConfig (class in mattertune.configs) (class in mattertune.configs.recipes) (class in mattertune.configs.recipes.lora) loss (mattertune.configs.finetune.EnergyPropertyConfig attribute) (mattertune.configs.finetune.ForcesPropertyConfig attribute) (mattertune.configs.finetune.GraphPropertyConfig attribute) (mattertune.configs.finetune.properties.EnergyPropertyConfig attribute) (mattertune.configs.finetune.properties.ForcesPropertyConfig attribute) (mattertune.configs.finetune.properties.GraphPropertyConfig attribute) (mattertune.configs.finetune.properties.PropertyConfigBase attribute) (mattertune.configs.finetune.properties.StressesPropertyConfig attribute) (mattertune.configs.finetune.PropertyConfigBase attribute) (mattertune.configs.finetune.StressesPropertyConfig attribute) (mattertune.configs.PropertyConfigBase attribute) (mattertune.finetune.properties.EnergyPropertyConfig attribute) (mattertune.finetune.properties.ForcesPropertyConfig attribute) (mattertune.finetune.properties.GraphPropertyConfig attribute) (mattertune.finetune.properties.PropertyConfigBase attribute) (mattertune.finetune.properties.StressesPropertyConfig attribute)

loss_coefficient (mattertune.configs.finetune.EnergyPropertyConfig attribute) (mattertune.configs.finetune.ForcesPropertyConfig attribute) (mattertune.configs.finetune.GraphPropertyConfig attribute) (mattertune.configs.finetune.properties.EnergyPropertyConfig attribute) (mattertune.configs.finetune.properties.ForcesPropertyConfig attribute) (mattertune.configs.finetune.properties.GraphPropertyConfig attribute) (mattertune.configs.finetune.properties.PropertyConfigBase attribute) (mattertune.configs.finetune.properties.StressesPropertyConfig attribute) (mattertune.configs.finetune.PropertyConfigBase attribute) (mattertune.configs.finetune.StressesPropertyConfig attribute) (mattertune.configs.PropertyConfigBase attribute) (mattertune.finetune.properties.EnergyPropertyConfig attribute) (mattertune.finetune.properties.ForcesPropertyConfig attribute) (mattertune.finetune.properties.GraphPropertyConfig attribute) (mattertune.finetune.properties.PropertyConfigBase attribute) (mattertune.finetune.properties.StressesPropertyConfig attribute) lr (mattertune.configs.AdamConfig attribute) (mattertune.configs.AdamWConfig attribute) (mattertune.configs.finetune.AdamConfig attribute) (mattertune.configs.finetune.AdamWConfig attribute) (mattertune.configs.finetune.optimizer.AdamConfig attribute) (mattertune.configs.finetune.optimizer.AdamWConfig attribute) (mattertune.configs.finetune.optimizer.SGDConfig attribute) (mattertune.configs.finetune.SGDConfig attribute) (mattertune.configs.SGDConfig attribute) (mattertune.finetune.optimizer.AdamConfig attribute) (mattertune.finetune.optimizer.AdamWConfig attribute) (mattertune.finetune.optimizer.SGDConfig attribute) lr_scheduler (mattertune.configs.backbones.eqV2.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.EqV2BackboneConfig attribute) (mattertune.configs.backbones.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.JMPBackboneConfig attribute) (mattertune.configs.backbones.jmp.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.configs.backbones.JMPBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.mattersim.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.mattersim.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.orb.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.ORBBackboneConfig attribute) (mattertune.configs.backbones.orb.ORBBackboneConfig attribute) (mattertune.configs.backbones.ORBBackboneConfig attribute) (mattertune.configs.EqV2BackboneConfig attribute) (mattertune.configs.finetune.base.FinetuneModuleBaseConfig attribute) (mattertune.configs.finetune.FinetuneModuleBaseConfig attribute) (mattertune.configs.FinetuneModuleBaseConfig attribute) (mattertune.configs.JMPBackboneConfig attribute) (mattertune.configs.M3GNetBackboneConfig attribute) (mattertune.configs.MatterSimBackboneConfig attribute) (mattertune.configs.ORBBackboneConfig attribute) (mattertune.configs.registry.FinetuneModuleBaseConfig attribute) (mattertune.finetune.base.FinetuneModuleBaseConfig attribute)

M

M3GNetBackboneConfig (class in mattertune.backbones.m3gnet.model) (class in mattertune.configs) (class in mattertune.configs.backbones) (class in mattertune.configs.backbones.m3gnet) (class in mattertune.configs.backbones.m3gnet.model) M3GNetBackboneModule (class in mattertune.backbones.m3gnet.model) M3GNetGraphComputerConfig (class in mattertune.backbones.m3gnet.model) (class in mattertune.configs) (class in mattertune.configs.backbones) (class in mattertune.configs.backbones.m3gnet) (class in mattertune.configs.backbones.m3gnet.model) MAELossConfig (class in mattertune.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.loss) (class in mattertune.finetune.loss) main (mattertune.backbones.jmp.model.CutoffsConfig attribute) (mattertune.backbones.jmp.model.MaxNeighborsConfig attribute) (mattertune.configs.backbones.CutoffsConfig attribute) (mattertune.configs.backbones.jmp.CutoffsConfig attribute) (mattertune.configs.backbones.jmp.MaxNeighborsConfig attribute) (mattertune.configs.backbones.jmp.model.CutoffsConfig attribute) (mattertune.configs.backbones.jmp.model.MaxNeighborsConfig attribute) (mattertune.configs.backbones.MaxNeighborsConfig attribute) (mattertune.configs.CutoffsConfig attribute) (mattertune.configs.MaxNeighborsConfig attribute) ManualSplitDataModuleConfig (class in mattertune.configs) (class in mattertune.configs.data) (class in mattertune.configs.data.datamodule) (class in mattertune.data.datamodule) MapDatasetWrapper (class in mattertune.finetune.data_util) MatbenchDataset (class in mattertune.data.matbench) MatbenchDatasetConfig (class in mattertune.configs) (class in mattertune.configs.data) (class in mattertune.configs.data.matbench) (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) (class in mattertune.configs) (class in mattertune.configs.backbones) (class in mattertune.configs.backbones.mattersim) (class in mattertune.configs.backbones.mattersim.model) MatterSimGraphConvertorConfig (class in mattertune.backbones.mattersim.model) (class in mattertune.configs) (class in mattertune.configs.backbones) (class in mattertune.configs.backbones.mattersim) (class in mattertune.configs.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.mattersim module mattertune.backbones.mattersim.model module mattertune.backbones.orb module mattertune.backbones.orb.model module mattertune.backbones.util module mattertune.callbacks module mattertune.callbacks.early_stopping module mattertune.callbacks.ema module mattertune.callbacks.model_checkpoint module mattertune.configs module mattertune.configs.backbones module mattertune.configs.backbones.eqV2 module mattertune.configs.backbones.eqV2.model module mattertune.configs.backbones.jmp module mattertune.configs.backbones.jmp.model module mattertune.configs.backbones.m3gnet module mattertune.configs.backbones.m3gnet.model module mattertune.configs.backbones.mattersim module mattertune.configs.backbones.mattersim.model module mattertune.configs.backbones.orb module mattertune.configs.backbones.orb.model module mattertune.configs.callbacks module mattertune.configs.callbacks.early_stopping module mattertune.configs.callbacks.ema module mattertune.configs.callbacks.model_checkpoint module mattertune.configs.data module mattertune.configs.data.atoms_list module mattertune.configs.data.base module mattertune.configs.data.datamodule module mattertune.configs.data.db module mattertune.configs.data.json_data module mattertune.configs.data.matbench module mattertune.configs.data.mp module mattertune.configs.data.mptraj module mattertune.configs.data.omat24 module mattertune.configs.data.xyz module mattertune.configs.finetune module mattertune.configs.finetune.base module mattertune.configs.finetune.loss module mattertune.configs.finetune.lr_scheduler module mattertune.configs.finetune.optimizer module mattertune.configs.finetune.properties module mattertune.configs.loggers module mattertune.configs.main module mattertune.configs.normalization module mattertune.configs.recipes module mattertune.configs.recipes.base module mattertune.configs.recipes.ema module mattertune.configs.recipes.lora module mattertune.configs.recipes.noop module mattertune.configs.registry module mattertune.configs.wrappers module mattertune.configs.wrappers.property_predictor 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.ase_calculator module mattertune.wrappers.property_predictor module MatterTuneCalculator (class in mattertune.wrappers.ase_calculator) MatterTuneDataModule (class in mattertune.data.datamodule) MatterTuneIntenseCalculator (class in mattertune.wrappers.ase_calculator) MatterTuneInternalFeaturePredictor (class in mattertune.wrappers.property_predictor) MatterTunePropertyPredictor (class in mattertune.wrappers.property_predictor) MatterTuner (class in mattertune.main) MatterTunerConfig (class in mattertune.configs) (class in mattertune.configs.main) (class in mattertune.main) max_epochs (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) max_neighbors (mattertune.backbones.jmp.model.JMPGraphComputerConfig attribute) (mattertune.configs.backbones.jmp.JMPGraphComputerConfig attribute) (mattertune.configs.backbones.jmp.model.JMPGraphComputerConfig attribute) (mattertune.configs.backbones.JMPGraphComputerConfig attribute) (mattertune.configs.JMPGraphComputerConfig attribute)

max_num_atoms (mattertune.configs.data.mptraj.MPTrajDatasetConfig attribute) (mattertune.configs.data.MPTrajDatasetConfig attribute) (mattertune.configs.MPTrajDatasetConfig attribute) (mattertune.data.mptraj.MPTrajDatasetConfig attribute) max_num_neighbors (mattertune.backbones.eqV2.model.FAIRChemAtomsToGraphSystemConfig attribute) (mattertune.backbones.orb.model.ORBSystemConfig attribute) (mattertune.configs.backbones.eqV2.FAIRChemAtomsToGraphSystemConfig attribute) (mattertune.configs.backbones.eqV2.model.FAIRChemAtomsToGraphSystemConfig attribute) (mattertune.configs.backbones.FAIRChemAtomsToGraphSystemConfig attribute) (mattertune.configs.backbones.orb.model.ORBSystemConfig attribute) (mattertune.configs.backbones.orb.ORBSystemConfig attribute) (mattertune.configs.backbones.ORBSystemConfig attribute) (mattertune.configs.FAIRChemAtomsToGraphSystemConfig attribute) (mattertune.configs.ORBSystemConfig attribute) max_steps (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) max_time (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) MaxNeighborsConfig (class in mattertune.backbones.jmp.model) (class in mattertune.configs) (class in mattertune.configs.backbones) (class in mattertune.configs.backbones.jmp) (class in mattertune.configs.backbones.jmp.model) mean (mattertune.configs.MeanStdNormalizerConfig attribute) (mattertune.configs.normalization.MeanStdNormalizerConfig attribute) (mattertune.normalization.MeanStdNormalizerConfig attribute) (mattertune.normalization.MeanStdNormalizerModule attribute) MeanStdNormalizerConfig (class in mattertune.configs) (class in mattertune.configs.normalization) (class in mattertune.normalization) MeanStdNormalizerModule (class in mattertune.normalization) metric_cls() (mattertune.configs.finetune.properties.PropertyConfigBase class method) (mattertune.configs.finetune.PropertyConfigBase class method) (mattertune.configs.PropertyConfigBase class method) (mattertune.finetune.properties.PropertyConfigBase class method) MetricBase (class in mattertune.finetune.metrics) milestones (mattertune.configs.finetune.lr_scheduler.MultiStepLRConfig attribute) (mattertune.configs.finetune.MultiStepLRConfig attribute) (mattertune.configs.MultiStepLRConfig attribute) (mattertune.finetune.lr_scheduler.MultiStepLRConfig attribute) min_delta (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.EarlyStoppingConfig attribute) (mattertune.configs.EarlyStoppingConfig attribute) (mattertune.configs.main.EarlyStoppingConfig attribute) min_epochs (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) min_lr (mattertune.configs.finetune.base.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.ReduceOnPlateauConfig attribute) (mattertune.configs.ReduceOnPlateauConfig attribute) (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) min_num_atoms (mattertune.configs.data.mptraj.MPTrajDatasetConfig attribute) (mattertune.configs.data.MPTrajDatasetConfig attribute) (mattertune.configs.MPTrajDatasetConfig attribute) (mattertune.data.mptraj.MPTrajDatasetConfig attribute) min_steps (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) mode (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.ModelCheckpointConfig attribute) (mattertune.configs.EarlyStoppingConfig attribute) (mattertune.configs.finetune.base.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.ReduceOnPlateauConfig attribute) (mattertune.configs.main.EarlyStoppingConfig attribute) (mattertune.configs.main.ModelCheckpointConfig attribute) (mattertune.configs.ModelCheckpointConfig attribute) (mattertune.configs.ReduceOnPlateauConfig attribute) (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) model (mattertune.configs.main.MatterTunerConfig attribute) (mattertune.configs.MatterTunerConfig attribute) (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.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule 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.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) model_type (mattertune.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.mattersim.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.MatterSimBackboneConfig attribute) (mattertune.configs.MatterSimBackboneConfig attribute) ModelCheckpointConfig (class in mattertune.callbacks.model_checkpoint) (class in mattertune.configs) (class in mattertune.configs.callbacks) (class in mattertune.configs.callbacks.model_checkpoint) (class in mattertune.configs.main) 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.mattersim mattertune.backbones.mattersim.model mattertune.backbones.orb mattertune.backbones.orb.model mattertune.backbones.util mattertune.callbacks mattertune.callbacks.early_stopping mattertune.callbacks.ema mattertune.callbacks.model_checkpoint mattertune.configs mattertune.configs.backbones mattertune.configs.backbones.eqV2 mattertune.configs.backbones.eqV2.model mattertune.configs.backbones.jmp mattertune.configs.backbones.jmp.model mattertune.configs.backbones.m3gnet mattertune.configs.backbones.m3gnet.model mattertune.configs.backbones.mattersim mattertune.configs.backbones.mattersim.model mattertune.configs.backbones.orb mattertune.configs.backbones.orb.model mattertune.configs.callbacks mattertune.configs.callbacks.early_stopping mattertune.configs.callbacks.ema mattertune.configs.callbacks.model_checkpoint mattertune.configs.data mattertune.configs.data.atoms_list mattertune.configs.data.base mattertune.configs.data.datamodule mattertune.configs.data.db mattertune.configs.data.json_data mattertune.configs.data.matbench mattertune.configs.data.mp mattertune.configs.data.mptraj mattertune.configs.data.omat24 mattertune.configs.data.xyz mattertune.configs.finetune mattertune.configs.finetune.base mattertune.configs.finetune.loss mattertune.configs.finetune.lr_scheduler mattertune.configs.finetune.optimizer mattertune.configs.finetune.properties mattertune.configs.loggers mattertune.configs.main mattertune.configs.normalization mattertune.configs.recipes mattertune.configs.recipes.base mattertune.configs.recipes.ema mattertune.configs.recipes.lora mattertune.configs.recipes.noop mattertune.configs.registry mattertune.configs.wrappers mattertune.configs.wrappers.property_predictor 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.ase_calculator mattertune.wrappers.property_predictor modules_to_save (mattertune.configs.LoraConfig attribute) (mattertune.configs.recipes.lora.LoraConfig attribute) (mattertune.configs.recipes.LoraConfig attribute) momentum (mattertune.configs.finetune.optimizer.SGDConfig attribute) (mattertune.configs.finetune.SGDConfig attribute) (mattertune.configs.SGDConfig attribute) (mattertune.finetune.optimizer.SGDConfig attribute) monitor (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.ModelCheckpointConfig attribute) (mattertune.configs.EarlyStoppingConfig attribute) (mattertune.configs.finetune.base.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.ReduceOnPlateauConfig attribute) (mattertune.configs.main.EarlyStoppingConfig attribute) (mattertune.configs.main.ModelCheckpointConfig attribute) (mattertune.configs.ModelCheckpointConfig attribute) (mattertune.configs.ReduceOnPlateauConfig attribute) (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) MPDataset (class in mattertune.data.mp) MPDatasetConfig (class in mattertune.configs) (class in mattertune.configs.data) (class in mattertune.configs.data.mp) (class in mattertune.data.mp) MPTrajDataset (class in mattertune.data.mptraj) MPTrajDatasetConfig (class in mattertune.configs) (class in mattertune.configs.data) (class in mattertune.configs.data.mptraj) (class in mattertune.data.mptraj) MSELossConfig (class in mattertune.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.loss) (class in mattertune.finetune.loss) multiprocessing_context (mattertune.finetune.loader.DataLoaderKwargs attribute) MultiStepLRConfig (class in mattertune.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.lr_scheduler) (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.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.backbones.orb.model.ORBBackboneConfig attribute) (mattertune.configs.AdamConfig attribute) (mattertune.configs.AdamWConfig attribute) (mattertune.configs.backbones.eqV2.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.configs.backbones.EqV2BackboneConfig attribute) (mattertune.configs.backbones.jmp.JMPBackboneConfig attribute) (mattertune.configs.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.configs.backbones.JMPBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.mattersim.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.orb.model.ORBBackboneConfig attribute) (mattertune.configs.backbones.orb.ORBBackboneConfig attribute) (mattertune.configs.backbones.ORBBackboneConfig attribute) (mattertune.configs.CSVLoggerConfig attribute) (mattertune.configs.EMARecipeConfig attribute) (mattertune.configs.EnergyPropertyConfig attribute) (mattertune.configs.EqV2BackboneConfig attribute) (mattertune.configs.finetune.AdamConfig attribute) (mattertune.configs.finetune.AdamWConfig attribute) (mattertune.configs.finetune.EnergyPropertyConfig attribute) (mattertune.configs.finetune.ForcesPropertyConfig attribute) (mattertune.configs.finetune.GraphPropertyConfig attribute) (mattertune.configs.finetune.HuberLossConfig attribute) (mattertune.configs.finetune.L2MAELossConfig attribute) (mattertune.configs.finetune.loss.HuberLossConfig attribute) (mattertune.configs.finetune.loss.L2MAELossConfig attribute) (mattertune.configs.finetune.loss.MAELossConfig attribute) (mattertune.configs.finetune.loss.MSELossConfig attribute) (mattertune.configs.finetune.MAELossConfig attribute) (mattertune.configs.finetune.MSELossConfig attribute) (mattertune.configs.finetune.optimizer.AdamConfig attribute) (mattertune.configs.finetune.optimizer.AdamWConfig attribute) (mattertune.configs.finetune.optimizer.SGDConfig attribute) (mattertune.configs.finetune.properties.EnergyPropertyConfig attribute) (mattertune.configs.finetune.properties.ForcesPropertyConfig attribute) (mattertune.configs.finetune.properties.GraphPropertyConfig attribute) (mattertune.configs.finetune.properties.PropertyConfigBase attribute) (mattertune.configs.finetune.properties.StressesPropertyConfig attribute) (mattertune.configs.finetune.PropertyConfigBase attribute) (mattertune.configs.finetune.SGDConfig attribute) (mattertune.configs.finetune.StressesPropertyConfig attribute) (mattertune.configs.ForcesPropertyConfig attribute) (mattertune.configs.HuberLossConfig attribute) (mattertune.configs.JMPBackboneConfig attribute) (mattertune.configs.L2MAELossConfig attribute) (mattertune.configs.loggers.CSVLoggerConfig attribute) (mattertune.configs.loggers.TensorBoardLoggerConfig attribute) (mattertune.configs.loggers.WandbLoggerConfig attribute) (mattertune.configs.LoRARecipeConfig attribute) (mattertune.configs.M3GNetBackboneConfig attribute) (mattertune.configs.MAELossConfig attribute) (mattertune.configs.main.CSVLoggerConfig attribute) (mattertune.configs.MatterSimBackboneConfig attribute) (mattertune.configs.MSELossConfig attribute) (mattertune.configs.NoOpRecipeConfig attribute) (mattertune.configs.ORBBackboneConfig attribute) (mattertune.configs.PropertyConfigBase attribute) (mattertune.configs.recipes.ema.EMARecipeConfig attribute) (mattertune.configs.recipes.EMARecipeConfig attribute) (mattertune.configs.recipes.lora.LoRARecipeConfig attribute) (mattertune.configs.recipes.LoRARecipeConfig attribute) (mattertune.configs.recipes.noop.NoOpRecipeConfig attribute) (mattertune.configs.recipes.NoOpRecipeConfig attribute) (mattertune.configs.SGDConfig attribute) (mattertune.configs.StressesPropertyConfig attribute) (mattertune.configs.TensorBoardLoggerConfig attribute) (mattertune.configs.WandbLoggerConfig 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.GraphPropertyConfig 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.configs.finetune.optimizer.SGDConfig attribute) (mattertune.configs.finetune.SGDConfig attribute) (mattertune.configs.SGDConfig attribute) (mattertune.finetune.optimizer.SGDConfig attribute) NoOpRecipeConfig (class in mattertune.configs) (class in mattertune.configs.recipes) (class in mattertune.configs.recipes.noop) 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.PerAtomReferencingNormalizerModule method) (mattertune.normalization.RMSNormalizerModule method) NormalizerConfigBase (class in mattertune.configs) (class in mattertune.configs.normalization) (class in mattertune.normalization) NormalizerModule (class in mattertune.normalization) normalizers (mattertune.configs.backbones.eqV2.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.EqV2BackboneConfig attribute) (mattertune.configs.backbones.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.JMPBackboneConfig attribute) (mattertune.configs.backbones.jmp.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.configs.backbones.JMPBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.mattersim.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.mattersim.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.orb.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.ORBBackboneConfig attribute) (mattertune.configs.backbones.orb.ORBBackboneConfig attribute) (mattertune.configs.backbones.ORBBackboneConfig attribute) (mattertune.configs.EqV2BackboneConfig attribute) (mattertune.configs.finetune.base.FinetuneModuleBaseConfig attribute) (mattertune.configs.finetune.FinetuneModuleBaseConfig attribute) (mattertune.configs.FinetuneModuleBaseConfig attribute) (mattertune.configs.JMPBackboneConfig attribute) (mattertune.configs.M3GNetBackboneConfig attribute) (mattertune.configs.MatterSimBackboneConfig attribute) (mattertune.configs.ORBBackboneConfig attribute) (mattertune.configs.registry.FinetuneModuleBaseConfig attribute) (mattertune.finetune.base.FinetuneModuleBaseConfig attribute) num_nodes (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) num_workers (mattertune.configs.data.AutoSplitDataModuleConfig attribute) (mattertune.configs.data.datamodule.AutoSplitDataModuleConfig attribute) (mattertune.configs.data.datamodule.DataModuleBaseConfig attribute) (mattertune.configs.data.datamodule.ManualSplitDataModuleConfig attribute) (mattertune.configs.data.DataModuleBaseConfig attribute) (mattertune.configs.data.ManualSplitDataModuleConfig attribute) (mattertune.configs.DataModuleBaseConfig attribute) (mattertune.data.datamodule.AutoSplitDataModuleConfig attribute) (mattertune.data.datamodule.DataModuleBaseConfig attribute) (mattertune.data.datamodule.ManualSplitDataModuleConfig attribute) (mattertune.finetune.loader.DataLoaderKwargs attribute)

O

offline (mattertune.configs.loggers.WandbLoggerConfig attribute) (mattertune.configs.WandbLoggerConfig attribute) (mattertune.loggers.WandbLoggerConfig attribute) OMAT24Dataset (class in mattertune.data.omat24) OMAT24DatasetConfig (class in mattertune.configs) (class in mattertune.configs.data) (class in mattertune.configs.data.omat24) (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) optimize (mattertune.finetune.optimizer.PerParamHparamsDict attribute) optimizer (mattertune.configs.backbones.eqV2.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.EqV2BackboneConfig attribute) (mattertune.configs.backbones.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.JMPBackboneConfig attribute) (mattertune.configs.backbones.jmp.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.configs.backbones.JMPBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.mattersim.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.mattersim.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.orb.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.ORBBackboneConfig attribute) (mattertune.configs.backbones.orb.ORBBackboneConfig attribute) (mattertune.configs.backbones.ORBBackboneConfig attribute) (mattertune.configs.EqV2BackboneConfig attribute) (mattertune.configs.finetune.base.FinetuneModuleBaseConfig attribute) (mattertune.configs.finetune.FinetuneModuleBaseConfig attribute) (mattertune.configs.FinetuneModuleBaseConfig attribute) (mattertune.configs.JMPBackboneConfig attribute) (mattertune.configs.M3GNetBackboneConfig attribute) (mattertune.configs.MatterSimBackboneConfig attribute) (mattertune.configs.ORBBackboneConfig attribute) (mattertune.configs.registry.FinetuneModuleBaseConfig attribute) (mattertune.finetune.base.FinetuneModuleBaseConfig attribute) optimizer_step() (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) OptimizerConfigBase (class in mattertune.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.optimizer) (class in mattertune.finetune.optimizer)

ORBBackboneConfig (class in mattertune.backbones.orb.model) (class in mattertune.configs) (class in mattertune.configs.backbones) (class in mattertune.configs.backbones.orb) (class in mattertune.configs.backbones.orb.model) ORBBackboneModule (class in mattertune.backbones.orb.model) ORBSystemConfig (class in mattertune.backbones.orb.model) (class in mattertune.configs) (class in mattertune.configs.backbones) (class in mattertune.configs.backbones.orb) (class in mattertune.configs.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.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) output_internal_features (mattertune.configs.backbones.eqV2.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.EqV2BackboneConfig attribute) (mattertune.configs.backbones.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.JMPBackboneConfig attribute) (mattertune.configs.backbones.jmp.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.configs.backbones.JMPBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.mattersim.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.mattersim.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.orb.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.ORBBackboneConfig attribute) (mattertune.configs.backbones.orb.ORBBackboneConfig attribute) (mattertune.configs.backbones.ORBBackboneConfig attribute) (mattertune.configs.EqV2BackboneConfig attribute) (mattertune.configs.finetune.base.FinetuneModuleBaseConfig attribute) (mattertune.configs.finetune.FinetuneModuleBaseConfig attribute) (mattertune.configs.FinetuneModuleBaseConfig attribute) (mattertune.configs.JMPBackboneConfig attribute) (mattertune.configs.M3GNetBackboneConfig attribute) (mattertune.configs.MatterSimBackboneConfig attribute) (mattertune.configs.ORBBackboneConfig attribute) (mattertune.configs.registry.FinetuneModuleBaseConfig attribute) (mattertune.finetune.base.FinetuneModuleBaseConfig attribute)

P

patience (mattertune.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.EarlyStoppingConfig attribute) (mattertune.configs.EarlyStoppingConfig attribute) (mattertune.configs.finetune.base.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.ReduceOnPlateauConfig attribute) (mattertune.configs.main.EarlyStoppingConfig attribute) (mattertune.configs.ReduceOnPlateauConfig attribute) (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) patterns (mattertune.finetune.optimizer.PerParamHparamsDict attribute) pbc (mattertune.backbones.jmp.model.JMPGraphComputerConfig attribute) (mattertune.configs.backbones.jmp.JMPGraphComputerConfig attribute) (mattertune.configs.backbones.jmp.model.JMPGraphComputerConfig attribute) (mattertune.configs.backbones.JMPGraphComputerConfig attribute) (mattertune.configs.JMPGraphComputerConfig attribute) peft_type (mattertune.configs.PeftConfig attribute) (mattertune.configs.recipes.lora.LoraConfig attribute) (mattertune.configs.recipes.lora.PeftConfig attribute) (mattertune.configs.recipes.LoraConfig attribute) (mattertune.configs.recipes.PeftConfig attribute) PeftConfig (class in mattertune.configs) (class in mattertune.configs.recipes) (class in mattertune.configs.recipes.lora) per_atom_references (mattertune.configs.normalization.PerAtomReferencingNormalizerConfig attribute) (mattertune.configs.PerAtomReferencingNormalizerConfig attribute) (mattertune.normalization.PerAtomReferencingNormalizerConfig attribute) per_graph_radius_graph (mattertune.backbones.jmp.model.JMPGraphComputerConfig attribute) (mattertune.configs.backbones.jmp.JMPGraphComputerConfig attribute) (mattertune.configs.backbones.jmp.model.JMPGraphComputerConfig attribute) (mattertune.configs.backbones.JMPGraphComputerConfig attribute) (mattertune.configs.JMPGraphComputerConfig attribute) per_parameter_hparams (mattertune.configs.finetune.AdamConfig attribute) (mattertune.configs.finetune.AdamWConfig attribute) (mattertune.configs.finetune.optimizer.AdamConfig attribute) (mattertune.configs.finetune.optimizer.AdamWConfig attribute) (mattertune.configs.finetune.optimizer.OptimizerConfigBase attribute) (mattertune.configs.finetune.optimizer.SGDConfig attribute) (mattertune.configs.finetune.OptimizerConfigBase attribute) (mattertune.configs.finetune.SGDConfig attribute) (mattertune.configs.OptimizerConfigBase attribute) (mattertune.finetune.optimizer.AdamConfig attribute) (mattertune.finetune.optimizer.AdamWConfig attribute) (mattertune.finetune.optimizer.OptimizerConfigBase attribute) (mattertune.finetune.optimizer.SGDConfig attribute) PerAtomReferencingNormalizerConfig (class in mattertune.configs) (class in mattertune.configs.normalization) (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.configs.data.AutoSplitDataModuleConfig attribute) (mattertune.configs.data.datamodule.AutoSplitDataModuleConfig attribute) (mattertune.configs.data.datamodule.DataModuleBaseConfig attribute) (mattertune.configs.data.datamodule.ManualSplitDataModuleConfig attribute) (mattertune.configs.data.DataModuleBaseConfig attribute) (mattertune.configs.data.ManualSplitDataModuleConfig attribute) (mattertune.configs.DataModuleBaseConfig attribute) (mattertune.data.datamodule.AutoSplitDataModuleConfig attribute) (mattertune.data.datamodule.DataModuleBaseConfig attribute) (mattertune.data.datamodule.ManualSplitDataModuleConfig attribute) (mattertune.finetune.loader.DataLoaderKwargs attribute) pin_memory_device (mattertune.finetune.loader.DataLoaderKwargs attribute) pre_compute_line_graph (mattertune.backbones.m3gnet.model.M3GNetGraphComputerConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetGraphComputerConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetGraphComputerConfig attribute) (mattertune.configs.backbones.M3GNetGraphComputerConfig attribute) (mattertune.configs.M3GNetGraphComputerConfig attribute) precision (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) predict() (mattertune.wrappers.property_predictor.MatterTuneInternalFeaturePredictor method) (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.configs.CSVLoggerConfig attribute) (mattertune.configs.loggers.CSVLoggerConfig attribute) (mattertune.configs.loggers.TensorBoardLoggerConfig attribute) (mattertune.configs.loggers.WandbLoggerConfig attribute) (mattertune.configs.main.CSVLoggerConfig attribute) (mattertune.configs.TensorBoardLoggerConfig attribute) (mattertune.configs.WandbLoggerConfig attribute) (mattertune.loggers.CSVLoggerConfig attribute) (mattertune.loggers.TensorBoardLoggerConfig attribute) (mattertune.loggers.WandbLoggerConfig attribute) preload (mattertune.configs.data.db.DBDatasetConfig attribute) (mattertune.configs.data.DBDatasetConfig attribute) (mattertune.configs.DBDatasetConfig attribute) (mattertune.data.db.DBDatasetConfig attribute) prepare_data() (mattertune.configs.data.atoms_list.DatasetConfigBase method) (mattertune.configs.data.base.DatasetConfigBase method) (mattertune.configs.data.DatasetConfigBase method) (mattertune.configs.data.db.DatasetConfigBase method) (mattertune.configs.data.json_data.DatasetConfigBase method) (mattertune.configs.data.matbench.DatasetConfigBase method) (mattertune.configs.data.mp.DatasetConfigBase method) (mattertune.configs.data.mptraj.DatasetConfigBase method) (mattertune.configs.data.omat24.DatasetConfigBase method) (mattertune.configs.data.xyz.DatasetConfigBase method) (mattertune.configs.DatasetConfigBase method) (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.configs.EnergyPropertyConfig method) (mattertune.configs.finetune.EnergyPropertyConfig method) (mattertune.configs.finetune.properties.EnergyPropertyConfig method) (mattertune.configs.finetune.properties.PropertyConfigBase method) (mattertune.configs.finetune.properties.StressesPropertyConfig method) (mattertune.configs.finetune.PropertyConfigBase method) (mattertune.configs.finetune.StressesPropertyConfig method) (mattertune.configs.PropertyConfigBase method) (mattertune.configs.StressesPropertyConfig method) (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.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) pretrained_model (mattertune.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.backbones.orb.model.ORBBackboneConfig attribute) (mattertune.configs.backbones.jmp.JMPBackboneConfig attribute) (mattertune.configs.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.configs.backbones.JMPBackboneConfig attribute) (mattertune.configs.backbones.mattersim.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.orb.model.ORBBackboneConfig attribute) (mattertune.configs.backbones.orb.ORBBackboneConfig attribute) (mattertune.configs.backbones.ORBBackboneConfig attribute) (mattertune.configs.JMPBackboneConfig attribute) (mattertune.configs.MatterSimBackboneConfig attribute) (mattertune.configs.ORBBackboneConfig attribute) project (mattertune.configs.loggers.WandbLoggerConfig attribute) (mattertune.configs.WandbLoggerConfig attribute) (mattertune.loggers.WandbLoggerConfig attribute) properties (mattertune.configs.backbones.eqV2.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.EqV2BackboneConfig attribute) (mattertune.configs.backbones.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.JMPBackboneConfig attribute) (mattertune.configs.backbones.jmp.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.configs.backbones.JMPBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.mattersim.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.mattersim.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.orb.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.ORBBackboneConfig attribute) (mattertune.configs.backbones.orb.ORBBackboneConfig attribute) (mattertune.configs.backbones.ORBBackboneConfig attribute) (mattertune.configs.EqV2BackboneConfig attribute) (mattertune.configs.finetune.base.FinetuneModuleBaseConfig attribute) (mattertune.configs.finetune.FinetuneModuleBaseConfig attribute) (mattertune.configs.FinetuneModuleBaseConfig attribute) (mattertune.configs.JMPBackboneConfig attribute) (mattertune.configs.M3GNetBackboneConfig attribute) (mattertune.configs.MatterSimBackboneConfig attribute) (mattertune.configs.ORBBackboneConfig attribute) (mattertune.configs.registry.FinetuneModuleBaseConfig attribute) (mattertune.finetune.base.FinetuneModuleBaseConfig attribute) property_name (mattertune.configs.data.matbench.MatbenchDatasetConfig attribute) (mattertune.configs.data.MatbenchDatasetConfig attribute) (mattertune.configs.MatbenchDatasetConfig attribute) (mattertune.data.matbench.MatbenchDatasetConfig attribute) property_predictor() (mattertune.finetune.base.FinetuneModuleBase method) property_type() (mattertune.configs.EnergyPropertyConfig method) (mattertune.configs.finetune.EnergyPropertyConfig method) (mattertune.configs.finetune.ForcesPropertyConfig method) (mattertune.configs.finetune.GraphPropertyConfig method) (mattertune.configs.finetune.properties.EnergyPropertyConfig method) (mattertune.configs.finetune.properties.ForcesPropertyConfig method) (mattertune.configs.finetune.properties.GraphPropertyConfig method) (mattertune.configs.finetune.properties.PropertyConfigBase method) (mattertune.configs.finetune.properties.StressesPropertyConfig method) (mattertune.configs.finetune.PropertyConfigBase method) (mattertune.configs.finetune.StressesPropertyConfig method) (mattertune.configs.ForcesPropertyConfig method) (mattertune.configs.GraphPropertyConfig method) (mattertune.configs.PropertyConfigBase method) (mattertune.configs.StressesPropertyConfig method) (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.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.properties) (class in mattertune.finetune.properties) PropertyMetrics (class in mattertune.finetune.metrics)

Q

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

query (mattertune.configs.data.mp.MPDatasetConfig attribute) (mattertune.configs.data.MPDatasetConfig attribute) (mattertune.configs.MPDatasetConfig attribute) (mattertune.data.mp.MPDatasetConfig attribute)

R

r (mattertune.configs.LoraConfig attribute) (mattertune.configs.recipes.lora.LoraConfig attribute) (mattertune.configs.recipes.LoraConfig attribute) radius (mattertune.backbones.eqV2.model.FAIRChemAtomsToGraphSystemConfig attribute) (mattertune.backbones.orb.model.ORBSystemConfig attribute) (mattertune.configs.backbones.eqV2.FAIRChemAtomsToGraphSystemConfig attribute) (mattertune.configs.backbones.eqV2.model.FAIRChemAtomsToGraphSystemConfig attribute) (mattertune.configs.backbones.FAIRChemAtomsToGraphSystemConfig attribute) (mattertune.configs.backbones.orb.model.ORBSystemConfig attribute) (mattertune.configs.backbones.orb.ORBSystemConfig attribute) (mattertune.configs.backbones.ORBSystemConfig attribute) (mattertune.configs.FAIRChemAtomsToGraphSystemConfig attribute) (mattertune.configs.ORBSystemConfig attribute) rank_pattern (mattertune.configs.LoraConfig attribute) (mattertune.configs.recipes.lora.LoraConfig attribute) (mattertune.configs.recipes.LoraConfig attribute) RecipeConfigBase (class in mattertune.configs) (class in mattertune.configs.recipes) (class in mattertune.configs.recipes.base) (class in mattertune.configs.recipes.ema) (class in mattertune.configs.recipes.lora) (class in mattertune.configs.recipes.noop) recipes (mattertune.configs.main.MatterTunerConfig attribute) (mattertune.configs.MatterTunerConfig attribute) (mattertune.main.MatterTunerConfig attribute) ReduceOnPlateauConfig (class in mattertune.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.base) (class in mattertune.configs.finetune.lr_scheduler) (class in mattertune.finetune.lr_scheduler) reduction (mattertune.configs.finetune.GraphPropertyConfig attribute) (mattertune.configs.finetune.HuberLossConfig attribute) (mattertune.configs.finetune.L2MAELossConfig attribute) (mattertune.configs.finetune.loss.HuberLossConfig attribute) (mattertune.configs.finetune.loss.L2MAELossConfig attribute) (mattertune.configs.finetune.loss.MAELossConfig attribute) (mattertune.configs.finetune.loss.MSELossConfig attribute) (mattertune.configs.finetune.MAELossConfig attribute) (mattertune.configs.finetune.MSELossConfig attribute) (mattertune.configs.finetune.properties.GraphPropertyConfig attribute) (mattertune.configs.GraphPropertyConfig attribute) (mattertune.configs.HuberLossConfig attribute) (mattertune.configs.L2MAELossConfig attribute) (mattertune.configs.MAELossConfig attribute) (mattertune.configs.MSELossConfig attribute) (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.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) reset_backbone (mattertune.configs.backbones.eqV2.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.EqV2BackboneConfig attribute) (mattertune.configs.backbones.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.JMPBackboneConfig attribute) (mattertune.configs.backbones.jmp.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.configs.backbones.JMPBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.mattersim.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.mattersim.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.orb.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.ORBBackboneConfig attribute) (mattertune.configs.backbones.orb.ORBBackboneConfig attribute) (mattertune.configs.backbones.ORBBackboneConfig attribute) (mattertune.configs.EqV2BackboneConfig attribute) (mattertune.configs.finetune.base.FinetuneModuleBaseConfig attribute) (mattertune.configs.finetune.FinetuneModuleBaseConfig attribute) (mattertune.configs.FinetuneModuleBaseConfig attribute) (mattertune.configs.JMPBackboneConfig attribute) (mattertune.configs.M3GNetBackboneConfig attribute) (mattertune.configs.MatterSimBackboneConfig attribute) (mattertune.configs.ORBBackboneConfig attribute) (mattertune.configs.registry.FinetuneModuleBaseConfig attribute) (mattertune.finetune.base.FinetuneModuleBaseConfig attribute)

reset_output_heads (mattertune.configs.backbones.eqV2.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.EqV2BackboneConfig attribute) (mattertune.configs.backbones.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.JMPBackboneConfig attribute) (mattertune.configs.backbones.jmp.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.configs.backbones.JMPBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.mattersim.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.mattersim.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.orb.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.ORBBackboneConfig attribute) (mattertune.configs.backbones.orb.ORBBackboneConfig attribute) (mattertune.configs.backbones.ORBBackboneConfig attribute) (mattertune.configs.EqV2BackboneConfig attribute) (mattertune.configs.finetune.base.FinetuneModuleBaseConfig attribute) (mattertune.configs.finetune.FinetuneModuleBaseConfig attribute) (mattertune.configs.FinetuneModuleBaseConfig attribute) (mattertune.configs.JMPBackboneConfig attribute) (mattertune.configs.M3GNetBackboneConfig attribute) (mattertune.configs.MatterSimBackboneConfig attribute) (mattertune.configs.ORBBackboneConfig attribute) (mattertune.configs.registry.FinetuneModuleBaseConfig attribute) (mattertune.finetune.base.FinetuneModuleBaseConfig attribute) rms (mattertune.configs.normalization.RMSNormalizerConfig attribute) (mattertune.configs.RMSNormalizerConfig attribute) (mattertune.normalization.RMSNormalizerConfig attribute) (mattertune.normalization.RMSNormalizerModule attribute) RMSNormalizerConfig (class in mattertune.configs) (class in mattertune.configs.normalization) (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.configs.CSVLoggerConfig attribute) (mattertune.configs.loggers.CSVLoggerConfig attribute) (mattertune.configs.loggers.TensorBoardLoggerConfig attribute) (mattertune.configs.loggers.WandbLoggerConfig attribute) (mattertune.configs.main.CSVLoggerConfig attribute) (mattertune.configs.TensorBoardLoggerConfig attribute) (mattertune.configs.WandbLoggerConfig attribute) (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) (mattertune.configs.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.ModelCheckpointConfig attribute) (mattertune.configs.main.ModelCheckpointConfig attribute) (mattertune.configs.ModelCheckpointConfig attribute) save_on_train_epoch_end (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.ModelCheckpointConfig attribute) (mattertune.configs.main.ModelCheckpointConfig attribute) (mattertune.configs.ModelCheckpointConfig attribute) save_original_optimizer_state() (mattertune.callbacks.ema.EMA method) save_top_k (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.ModelCheckpointConfig attribute) (mattertune.configs.main.ModelCheckpointConfig attribute) (mattertune.configs.ModelCheckpointConfig attribute) save_weights_only (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.ModelCheckpointConfig attribute) (mattertune.configs.main.ModelCheckpointConfig attribute) (mattertune.configs.ModelCheckpointConfig attribute) setup() (mattertune.backbones.m3gnet.model.M3GNetBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.data.datamodule.MatterTuneDataModule method) SGDConfig (class in mattertune.configs) (class in mattertune.configs.finetune) (class in mattertune.configs.finetune.optimizer) (class in mattertune.finetune.optimizer) shuffle (mattertune.configs.AutoSplitDataModuleConfig attribute) (mattertune.configs.data.AutoSplitDataModuleConfig attribute) (mattertune.configs.data.datamodule.AutoSplitDataModuleConfig attribute) (mattertune.data.datamodule.AutoSplitDataModuleConfig attribute) (mattertune.finetune.loader.DataLoaderKwargs attribute) shuffle_seed (mattertune.configs.AutoSplitDataModuleConfig attribute) (mattertune.configs.data.AutoSplitDataModuleConfig attribute) (mattertune.configs.data.datamodule.AutoSplitDataModuleConfig attribute) (mattertune.data.datamodule.AutoSplitDataModuleConfig attribute) split (mattertune.configs.data.mptraj.MPTrajDatasetConfig attribute) (mattertune.configs.data.MPTrajDatasetConfig attribute) (mattertune.configs.MPTrajDatasetConfig attribute) (mattertune.data.mptraj.MPTrajDatasetConfig attribute) src (mattertune.configs.data.db.DBDatasetConfig attribute) (mattertune.configs.data.DBDatasetConfig attribute) (mattertune.configs.data.json_data.JSONDatasetConfig attribute) (mattertune.configs.data.JSONDatasetConfig attribute) (mattertune.configs.data.omat24.OMAT24DatasetConfig attribute) (mattertune.configs.data.OMAT24DatasetConfig attribute) (mattertune.configs.data.xyz.XYZDatasetConfig attribute) (mattertune.configs.data.XYZDatasetConfig attribute) (mattertune.configs.DBDatasetConfig attribute) (mattertune.configs.JSONDatasetConfig attribute) (mattertune.configs.OMAT24DatasetConfig attribute) (mattertune.configs.XYZDatasetConfig attribute) (mattertune.data.db.DBDatasetConfig attribute) (mattertune.data.json_data.JSONDatasetConfig attribute) (mattertune.data.omat24.OMAT24DatasetConfig attribute) (mattertune.data.xyz.XYZDatasetConfig attribute)

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

T

T_max (mattertune.configs.CosineAnnealingLRConfig attribute) (mattertune.configs.finetune.CosineAnnealingLRConfig attribute) (mattertune.configs.finetune.lr_scheduler.CosineAnnealingLRConfig attribute) (mattertune.finetune.lr_scheduler.CosineAnnealingLRConfig attribute) target_modules (mattertune.configs.LoraConfig attribute) (mattertune.configs.recipes.lora.LoraConfig attribute) (mattertune.configs.recipes.LoraConfig attribute) task (mattertune.configs.data.matbench.MatbenchDatasetConfig attribute) (mattertune.configs.data.MatbenchDatasetConfig attribute) (mattertune.configs.MatbenchDatasetConfig attribute) (mattertune.data.matbench.MatbenchDatasetConfig attribute) task_type (mattertune.configs.PeftConfig attribute) (mattertune.configs.recipes.lora.LoraConfig attribute) (mattertune.configs.recipes.lora.PeftConfig attribute) (mattertune.configs.recipes.LoraConfig attribute) (mattertune.configs.recipes.PeftConfig attribute) tasks (mattertune.configs.data.json_data.JSONDatasetConfig attribute) (mattertune.configs.data.JSONDatasetConfig attribute) (mattertune.configs.JSONDatasetConfig attribute) (mattertune.data.json_data.JSONDatasetConfig attribute) TensorBoardLoggerConfig (class in mattertune.configs) (class in mattertune.configs.loggers) (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) (mattertune.configs.backbones.m3gnet.M3GNetGraphComputerConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetGraphComputerConfig attribute) (mattertune.configs.backbones.M3GNetGraphComputerConfig attribute) (mattertune.configs.backbones.mattersim.MatterSimGraphConvertorConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimGraphConvertorConfig attribute) (mattertune.configs.backbones.MatterSimGraphConvertorConfig attribute) (mattertune.configs.M3GNetGraphComputerConfig attribute) (mattertune.configs.MatterSimGraphConvertorConfig attribute) threshold (mattertune.configs.finetune.base.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.ReduceOnPlateauConfig attribute) (mattertune.configs.ReduceOnPlateauConfig attribute) (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) threshold_mode (mattertune.configs.finetune.base.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.ReduceOnPlateauConfig attribute) (mattertune.configs.ReduceOnPlateauConfig attribute) (mattertune.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) timeout (mattertune.finetune.loader.DataLoaderKwargs attribute) total_iters (mattertune.configs.ConstantLRConfig attribute) (mattertune.configs.finetune.ConstantLRConfig attribute) (mattertune.configs.finetune.LinearLRConfig attribute) (mattertune.configs.finetune.lr_scheduler.ConstantLRConfig attribute) (mattertune.configs.finetune.lr_scheduler.LinearLRConfig attribute) (mattertune.configs.LinearLRConfig attribute) (mattertune.finetune.lr_scheduler.ConstantLRConfig attribute) (mattertune.finetune.lr_scheduler.LinearLRConfig attribute) train (mattertune.configs.data.datamodule.ManualSplitDataModuleConfig attribute) (mattertune.configs.data.ManualSplitDataModuleConfig attribute) (mattertune.configs.ManualSplitDataModuleConfig attribute) (mattertune.data.datamodule.DatasetMapping attribute) (mattertune.data.datamodule.ManualSplitDataModuleConfig attribute) train_dataloader() (mattertune.data.datamodule.MatterTuneDataModule method) train_split (mattertune.configs.AutoSplitDataModuleConfig attribute) (mattertune.configs.data.AutoSplitDataModuleConfig attribute) (mattertune.configs.data.datamodule.AutoSplitDataModuleConfig attribute) (mattertune.data.datamodule.AutoSplitDataModuleConfig attribute) train_time_interval (mattertune.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.ModelCheckpointConfig attribute) (mattertune.configs.main.ModelCheckpointConfig attribute) (mattertune.configs.ModelCheckpointConfig attribute) trainable_parameters() (mattertune.backbones.eqV2.model.EqV2BackboneModule method) (mattertune.backbones.jmp.model.JMPBackboneModule method) (mattertune.backbones.mattersim.model.MatterSimM3GNetBackboneModule method) (mattertune.backbones.orb.model.ORBBackboneModule method) (mattertune.finetune.base.FinetuneModuleBase method) trainer (mattertune.configs.main.MatterTunerConfig attribute) (mattertune.configs.MatterTunerConfig attribute) (mattertune.main.MatterTunerConfig attribute) (mattertune.main.TuneOutput attribute) TrainerConfig (class in mattertune.configs) (class in mattertune.configs.main) (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) (mattertune.configs.backbones.mattersim.MatterSimGraphConvertorConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimGraphConvertorConfig attribute) (mattertune.configs.backbones.MatterSimGraphConvertorConfig attribute) (mattertune.configs.MatterSimGraphConvertorConfig attribute)

type (mattertune.configs.AtomsListDatasetConfig attribute) (mattertune.configs.ConstantLRConfig attribute) (mattertune.configs.CosineAnnealingLRConfig attribute) (mattertune.configs.CSVLoggerConfig attribute) (mattertune.configs.data.atoms_list.AtomsListDatasetConfig attribute) (mattertune.configs.data.AtomsListDatasetConfig attribute) (mattertune.configs.data.db.DBDatasetConfig attribute) (mattertune.configs.data.DBDatasetConfig attribute) (mattertune.configs.data.json_data.JSONDatasetConfig attribute) (mattertune.configs.data.JSONDatasetConfig attribute) (mattertune.configs.data.matbench.MatbenchDatasetConfig attribute) (mattertune.configs.data.MatbenchDatasetConfig attribute) (mattertune.configs.data.mp.MPDatasetConfig attribute) (mattertune.configs.data.MPDatasetConfig attribute) (mattertune.configs.data.mptraj.MPTrajDatasetConfig attribute) (mattertune.configs.data.MPTrajDatasetConfig attribute) (mattertune.configs.data.omat24.OMAT24DatasetConfig attribute) (mattertune.configs.data.OMAT24DatasetConfig attribute) (mattertune.configs.data.xyz.XYZDatasetConfig attribute) (mattertune.configs.data.XYZDatasetConfig attribute) (mattertune.configs.DBDatasetConfig attribute) (mattertune.configs.EnergyPropertyConfig attribute) (mattertune.configs.ExponentialConfig attribute) (mattertune.configs.finetune.base.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.ConstantLRConfig attribute) (mattertune.configs.finetune.CosineAnnealingLRConfig attribute) (mattertune.configs.finetune.EnergyPropertyConfig attribute) (mattertune.configs.finetune.ExponentialConfig attribute) (mattertune.configs.finetune.ForcesPropertyConfig attribute) (mattertune.configs.finetune.GraphPropertyConfig attribute) (mattertune.configs.finetune.LinearLRConfig attribute) (mattertune.configs.finetune.lr_scheduler.ConstantLRConfig attribute) (mattertune.configs.finetune.lr_scheduler.CosineAnnealingLRConfig attribute) (mattertune.configs.finetune.lr_scheduler.ExponentialConfig attribute) (mattertune.configs.finetune.lr_scheduler.LinearLRConfig attribute) (mattertune.configs.finetune.lr_scheduler.MultiStepLRConfig attribute) (mattertune.configs.finetune.lr_scheduler.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.lr_scheduler.StepLRConfig attribute) (mattertune.configs.finetune.MultiStepLRConfig attribute) (mattertune.configs.finetune.properties.EnergyPropertyConfig attribute) (mattertune.configs.finetune.properties.ForcesPropertyConfig attribute) (mattertune.configs.finetune.properties.GraphPropertyConfig attribute) (mattertune.configs.finetune.properties.StressesPropertyConfig attribute) (mattertune.configs.finetune.ReduceOnPlateauConfig attribute) (mattertune.configs.finetune.StepLRConfig attribute) (mattertune.configs.finetune.StressesPropertyConfig attribute) (mattertune.configs.ForcesPropertyConfig attribute) (mattertune.configs.GraphPropertyConfig attribute) (mattertune.configs.JSONDatasetConfig attribute) (mattertune.configs.LinearLRConfig attribute) (mattertune.configs.loggers.CSVLoggerConfig attribute) (mattertune.configs.loggers.TensorBoardLoggerConfig attribute) (mattertune.configs.loggers.WandbLoggerConfig attribute) (mattertune.configs.main.CSVLoggerConfig attribute) (mattertune.configs.MatbenchDatasetConfig attribute) (mattertune.configs.MPDatasetConfig attribute) (mattertune.configs.MPTrajDatasetConfig attribute) (mattertune.configs.MultiStepLRConfig attribute) (mattertune.configs.OMAT24DatasetConfig attribute) (mattertune.configs.ReduceOnPlateauConfig attribute) (mattertune.configs.StepLRConfig attribute) (mattertune.configs.StressesPropertyConfig attribute) (mattertune.configs.TensorBoardLoggerConfig attribute) (mattertune.configs.WandbLoggerConfig attribute) (mattertune.configs.XYZDatasetConfig attribute) (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

update() (mattertune.callbacks.ema.EMAOptimizer method) use_pretrained_normalizers (mattertune.configs.backbones.eqV2.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.eqV2.model.EqV2BackboneConfig attribute) (mattertune.configs.backbones.eqV2.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.EqV2BackboneConfig attribute) (mattertune.configs.backbones.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.JMPBackboneConfig attribute) (mattertune.configs.backbones.jmp.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.jmp.model.JMPBackboneConfig attribute) (mattertune.configs.backbones.JMPBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.m3gnet.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.m3gnet.model.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.M3GNetBackboneConfig attribute) (mattertune.configs.backbones.mattersim.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.mattersim.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.mattersim.model.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.MatterSimBackboneConfig attribute) (mattertune.configs.backbones.orb.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.FinetuneModuleBaseConfig attribute) (mattertune.configs.backbones.orb.model.ORBBackboneConfig attribute) (mattertune.configs.backbones.orb.ORBBackboneConfig attribute) (mattertune.configs.backbones.ORBBackboneConfig attribute) (mattertune.configs.EqV2BackboneConfig attribute) (mattertune.configs.finetune.base.FinetuneModuleBaseConfig attribute) (mattertune.configs.finetune.FinetuneModuleBaseConfig attribute) (mattertune.configs.FinetuneModuleBaseConfig attribute) (mattertune.configs.JMPBackboneConfig attribute) (mattertune.configs.M3GNetBackboneConfig attribute) (mattertune.configs.MatterSimBackboneConfig attribute) (mattertune.configs.ORBBackboneConfig attribute) (mattertune.configs.registry.FinetuneModuleBaseConfig attribute) (mattertune.finetune.base.FinetuneModuleBaseConfig attribute)

use_rslora (mattertune.configs.LoraConfig attribute) (mattertune.configs.recipes.lora.LoraConfig attribute) (mattertune.configs.recipes.LoraConfig attribute)

V

val_check_interval (mattertune.configs.main.TrainerConfig attribute) (mattertune.configs.TrainerConfig attribute) (mattertune.main.TrainerConfig attribute) val_dataloader() (mattertune.data.datamodule.MatterTuneDataModule method) validate_original_weights (mattertune.callbacks.ema.EMAConfig attribute) (mattertune.configs.callbacks.ema.EMAConfig attribute) (mattertune.configs.callbacks.EMAConfig attribute) (mattertune.configs.EMAConfig attribute) (mattertune.configs.EMARecipeConfig attribute) (mattertune.configs.main.EMAConfig attribute) (mattertune.configs.recipes.ema.EMARecipeConfig attribute) (mattertune.configs.recipes.EMARecipeConfig attribute) validation (mattertune.configs.data.datamodule.ManualSplitDataModuleConfig attribute) (mattertune.configs.data.ManualSplitDataModuleConfig attribute) (mattertune.configs.ManualSplitDataModuleConfig attribute) (mattertune.data.datamodule.DatasetMapping attribute) (mattertune.data.datamodule.ManualSplitDataModuleConfig attribute) validation_split (mattertune.configs.AutoSplitDataModuleConfig attribute) (mattertune.configs.data.AutoSplitDataModuleConfig attribute) (mattertune.configs.data.datamodule.AutoSplitDataModuleConfig attribute) (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) (mattertune.configs.callbacks.early_stopping.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.EarlyStoppingConfig attribute) (mattertune.configs.callbacks.model_checkpoint.ModelCheckpointConfig attribute) (mattertune.configs.callbacks.ModelCheckpointConfig attribute) (mattertune.configs.EarlyStoppingConfig attribute) (mattertune.configs.main.EarlyStoppingConfig attribute) (mattertune.configs.main.ModelCheckpointConfig attribute) (mattertune.configs.ModelCheckpointConfig attribute) version (mattertune.configs.CSVLoggerConfig attribute) (mattertune.configs.loggers.CSVLoggerConfig attribute) (mattertune.configs.loggers.TensorBoardLoggerConfig attribute) (mattertune.configs.loggers.WandbLoggerConfig attribute) (mattertune.configs.main.CSVLoggerConfig attribute) (mattertune.configs.TensorBoardLoggerConfig attribute) (mattertune.configs.WandbLoggerConfig attribute) (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.configs) (class in mattertune.configs.loggers) (class in mattertune.loggers) weight_decay (mattertune.configs.AdamConfig attribute) (mattertune.configs.AdamWConfig attribute) (mattertune.configs.finetune.AdamConfig attribute) (mattertune.configs.finetune.AdamWConfig attribute) (mattertune.configs.finetune.optimizer.AdamConfig attribute) (mattertune.configs.finetune.optimizer.AdamWConfig attribute) (mattertune.configs.finetune.optimizer.SGDConfig attribute) (mattertune.configs.finetune.SGDConfig attribute) (mattertune.configs.SGDConfig attribute) (mattertune.finetune.optimizer.AdamConfig attribute) (mattertune.finetune.optimizer.AdamWConfig attribute) (mattertune.finetune.optimizer.SGDConfig attribute)

worker_init_fn (mattertune.finetune.loader.DataLoaderKwargs attribute)

X

XYZDataset (class in mattertune.data.xyz) XYZDatasetConfig (class in mattertune.configs) (class in mattertune.configs.data) (class in mattertune.configs.data.xyz) (class in mattertune.data.xyz)