SchnetPack Interface

class mlcalcdriver.interfaces.SchnetPackData(*args: Any, **kwargs: Any)[source]

Bases: torch.utils.data.Dataset

Class used to interface data from the mlcalcdriver package as a PyTorch Dataset understood by SchnetPack.

__len__()[source]

Needed to create a PyTorch dataset.

__getitem__(idx)[source]

Needed to create a PyTorch Dataset

get_properties(idx)[source]

Returns property dictionary at given index.

Parameters

idx (int) –

Returns

  • at (ase.Atoms)

  • properties (dict)