mooonpy.molspace.reaxff module

class mooonpy.molspace.reaxff.ReaxFF(topofile=None)[source]

Bases: object

BO_average(series, base=None, remove_single=False, remove_H2=False, steps=None, cutoff=3, periodicity='ppp')[source]

pair_bo_prime(ele1, ele2, dist)[source]

read(topofile: Path | str | None)[source]

sort_ele(in_list)[source]: Usage: bond_key = tuple(reax.sort_ele([atom1.element, atom2.element]))