xnn.ffnn.models.ffield.cutoff_table#

xnn.ffnn.models.ffield.cutoff_table(table, kind, spec)[source]#

Build a complete per-bond-type cutoff table for the given species.

Every ordered pair of species gets an entry, taken (in order of preference) from the library’s table, its reversed spelling, its "others" fallback, then the heuristic default of default_pair_cutoff().

Parameters:

table (dict or None) – The library’s cutoff table (may be partial), or None.
kind (str) – "rcut" (bond order) or "rcuta" (valence).
spec (list[str]) – Species symbols.

Returns:

Cutoff per ordered bond-type string "A-B".

Return type:

dict[str, float]