aenet.geometry.transformations.AtomDisplacementTransformation

class aenet.geometry.transformations.AtomDisplacementTransformation(displacement: float = 0.1)

Displace each atom in Cartesian x, y, z directions.

This deterministic transformation generates 3N structures, where N is the number of atoms. Each structure has one atom displaced by a fixed amount in one Cartesian direction.

Parameters:

displacement (float, optional) – Magnitude of displacement in Angstroms (default: 0.1)

Notes

This transformation is useful for finite-difference derivatives (forces, Hessians, etc.) or generating local perturbations around a reference structure.

__init__(displacement: float = 0.1)

Methods

__init__([displacement])
apply_transformation(structure, **kwargs)	Apply displacement transformation to structure.