atomate2.forcefields.utilsΒΆ

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

The following code has been taken and modified from https://github.com/materialsvirtuallab/m3gnet The code has been released under BSD 3-Clause License and the following copyright applies: Copyright (c) 2022, Materials Virtual Lab.

Functions

ase_calculator

Create an ASE calculator from a given set of metadata.

revert_default_dtype

Context manager for torch.default_dtype.

Classes

OPTIMIZERS

Relaxer

Relaxer is a class for structural relaxation.

TYPE_CHECKING

bool(x) -> bool

TrajectoryObserver

Trajectory observer.