uf3.data.geometry.generate_displacements_from_forces

generate_displacements_from_forces(geom: ase.atoms.Atoms, energy: float, forces: Collection[Collection[float]], d: float = 0.01, n: Optional[int] = None, random: bool = True) → Tuple[List[ase.atoms.Atoms], List]

WIP implementation of data augmentation as introduced in https://doi.org/10.1038/s41524-020-0323-8