uf3.representation.distances.distances_from_geometry

distances_from_geometry(geom: ase.atoms.Atoms, supercell: Optional[ase.atoms.Atoms] = None, r_min: float = 0.0, r_max: float = 10.0) → numpy.ndarray

Identify pair distances within a geometry (or between a geometry and its supercell), subject to r_min < r < r_max. Legacy function for unary systems.

Parameters

• geom (ase.Atoms) – unit cell of interest.

• supercell (ase.Atoms) – output of get_supercell used to account for atoms in periodic images.

• r_min (float) – minimum pair distance; default = 0.

• r_max (float) – maximum pair distance; default = 10.

Returns

flattened np.ndarray of pair distances within range.