check_distances#
- autoplex.data.common.utils.check_distances(structure, min_distance=1.5)[source]#
Take in a pymatgen Structure object and check minimum distances between atoms using minimum image convention.
Useful after distorting cell angles and rattling to check atoms aren’t too close.
- Parameters:
structure (Structure.) – Pymatgen structures object.
min_distance (float) – Minimum separation allowed between any two atoms. Default= 1.5A.
- Returns:
“True” if atoms are sufficiently spaced out i.e. all pairwise interatomic distances > min_distance.
- Return type:
Response.output.