Index

_

_CARTESIAN_TENSOR_FIELDS (in module nequip.data) _EDGE_FIELDS (in module nequip.data)

_GRAPH_FIELDS (in module nequip.data) _LONG_FIELDS (in module nequip.data) _NODE_FIELDS (in module nequip.data)

A

ASEDataModule (class in nequip.data.datamodule)

ASEDataset (class in nequip.data.dataset) AtomicDataset (class in nequip.data.dataset)

C

ChemicalSpeciesToAtomTypeMapper (class in nequip.data.transforms)

compute() (nequip.train.MetricsManager method) Count (class in nequip.data)

D

DataStatisticsManager (class in nequip.data)

deregister_fields() (in module nequip.data)

E

EdgeLengths (class in nequip.data)

EMTTestDataset (class in nequip.data.dataset)

F

forward() (nequip.train.MetricsManager method)

G

get_statistics() (nequip.data.datamodule.NequIPDataModule method) (nequip.data.DataStatisticsManager method)

H

HDF5Dataset (class in nequip.data.dataset)

HuberLoss (class in nequip.train)

L

LossCoefficientMonitor (class in nequip.train.callbacks)

LossCoefficientScheduler (class in nequip.train.callbacks)

M

Max (class in nequip.data) Mean (class in nequip.data) MeanAbsolute (class in nequip.data) MeanAbsoluteError (class in nequip.train)

MeanSquaredError (class in nequip.train) MetricsManager (class in nequip.train) Min (class in nequip.data) model_builder() (in module nequip.model)

N

NeighborListTransform (class in nequip.data.transforms) NeMoExponentialMovingAverage (class in nequip.train.callbacks) NequIP3BPADataModule (class in nequip.data.datamodule) NequIPDataModule (class in nequip.data.datamodule)

NequIPGNNModel() (in module nequip.model) NequIPLightningModule (class in nequip.train) NequIPLMDBDataset (class in nequip.data.dataset) num_atoms() (nequip.data.dataset.AtomicDataset method) NumNeighbors (class in nequip.data)

P

PerAtomModifier (class in nequip.data)

R

RandomSplitAndIndexDataset() (in module nequip.data.dataset) register_fields() (in module nequip.data)

reset() (nequip.data.DataStatisticsManager method) RootMeanSquare (class in nequip.data) RootMeanSquaredError (class in nequip.train)

S

save_ema_model() (nequip.train.callbacks.NeMoExponentialMovingAverage method) save_from_iterator() (nequip.data.dataset.NequIPLMDBDataset class method) set_coeffs() (nequip.train.MetricsManager method)

sGDML_CCSD_DataModule (class in nequip.data.datamodule) SoftAdapt (class in nequip.train.callbacks) StandardDeviation (class in nequip.data) SubsetByRandomSlice (class in nequip.data.dataset)

T

TestTimeXYZFileWriter (class in nequip.train.callbacks)

V

VirialToStressTransform (class in nequip.data.transforms)

W

WandbWatch (class in nequip.train.callbacks)

Z

ZBL (class in nequip.nn.pair_potential)