transform.TorchNeighborList

class transform.TorchNeighborList(*args: Any, **kwargs: Any)

Environment provider making use of neighbor lists as implemented in TorchAni

Supports cutoffs and PBCs and can be performed on either CPU or GPU.

References

https://github.com/aiqm/torchani/blob/master/torchani/aev.py

Parameters:

cutoff – Cutoff radius for neighbor search.