Code Documentation:
Bases: torch.utils.data.Dataset
torch.utils.data.Dataset
Class used to interface data from the mlcalcdriver package as a PyTorch Dataset understood by SchnetPack.
Needed to create a PyTorch dataset.
Needed to create a PyTorch Dataset
Returns property dictionary at given index.
idx (int) –
at (ase.Atoms)
ase.Atoms
properties (dict)