atomate2.forcefields.utils

Utils for using a force field (aka an interatomic potential).

Functions

ase_calculator	Create an ASE calculator from a given set of metadata.
revert_default_dtype	Context manager for torch.default_dtype.

Classes

Bohr	Convert a string or number to a floating point number, if possible.
ForceFieldMixin	Mix-in class for force-fields.
MLFF	Names of ML force fields.
TYPE_CHECKING	bool(x) -> bool