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
Create an ASE calculator from a given set of metadata. |
|
Context manager for torch.default_dtype. |
Classes
Relaxer is a class for structural relaxation. |
|
bool(x) -> bool |
|
Trajectory observer. |