Neighbor Lists

mlcg.neighborlist contains several functions that can be used to create neighbor lists using a finite cutoff with mixed periodic boundary conditions using pytorch. There are also tools to interface with ASE tools. The neighbor lists are dictionaries containing meta-data (user defined tag, body order, cutoff, self_interaction) and the actual indices, index_mapping, and cell_shifts.

Neighbor List Utilities

These utilities are meant to format and validate neighbor list dictionaries.

Torch Implementation

ASE Implementation