graph2mat.core.data.neighborhood

Neighborhood construction.

This uses ASE and is heavily based on former MACE code by Ilyes Batatia and Gregor Simm.

A future refactoring will probably make use of sisl, since this is the only place we depend on ASE explicitly.

Functions

get_neighborhood(positions, cutoff[, pbc, ...])

graph2mat.core.data.neighborhood.get_neighborhood(positions: ndarray, cutoff: float, pbc: Tuple[bool, bool, bool] | None = None, cell: ndarray | None = None, true_self_interaction=False) → Tuple[ndarray, ndarray, ndarray][source]