Python API

• nequip.data
  • Data Fields
    • _GRAPH_FIELDS
    • _NODE_FIELDS
    • _EDGE_FIELDS
    • _LONG_FIELDS
    • _CARTESIAN_TENSOR_FIELDS
    • register_fields()
    • deregister_fields()
  • nequip.data.datamodule
    • NequIPDataModule
      • NequIPDataModule.get_statistics()
    • ASEDataModule
    • sGDML_CCSD_DataModule
    • NequIP3BPADataModule
  • nequip.data.dataset
    • AtomicDataset
      • AtomicDataset.num_atoms()
    • NequIPLMDBDataset
      • NequIPLMDBDataset.save_from_iterator()
    • ASEDataset
    • HDF5Dataset
    • EMTTestDataset
    • SubsetByRandomSlice
    • RandomSplitAndIndexDataset()
  • nequip.data.transforms
    • ChemicalSpeciesToAtomTypeMapper
    • NeighborListTransform
    • VirialToStressTransform
  • Data Modifiers
    • PerAtomModifier
    • EdgeLengths
    • NumNeighbors
  • Dataset Statistics
    • DataStatisticsManager
      • DataStatisticsManager.reset()
      • DataStatisticsManager.get_statistics()
    • Mean
    • MeanAbsolute
    • RootMeanSquare
    • StandardDeviation
    • Min
    • Max
    • Count
• nequip.train
  • NequIPLightningModule
    • NequIPLightningModule
  • MetricsManager
    • MetricsManager
      • MetricsManager.forward()
      • MetricsManager.compute()
      • MetricsManager.set_coeffs()
  • Error Metrics
    • MeanSquaredError
    • RootMeanSquaredError
    • MeanAbsoluteError
    • HuberLoss
  • nequip.train.callbacks
    • NeMoExponentialMovingAverage
      • NeMoExponentialMovingAverage.save_ema_model()
    • SoftAdapt
    • LossCoefficientScheduler
    • LossCoefficientMonitor
    • TestTimeXYZFileWriter
    • WandbWatch
• nequip.nn
  • ZBL
• nequip.model
  • NequIP Model
    • NequIPGNNModel()