xnn.ffnn.models.ffield.default_pair_cutoff

xnn.ffnn.models.ffield.default_pair_cutoff(a, b, kind)

Heuristic fallback cutoff for a species pair, in Angstrom.

Parameters:

• a (str) – Chemical symbols of the pair.

• b (str) – Chemical symbols of the pair.

• kind (str) – "rcut" for the bond-order cutoff or "rcuta" for the valence cutoff.

Returns:

The fallback cutoff.

Return type:

float