uf3.representationΒΆ

uf3.representation.angles

This module provides functions for computing three-atom neighbor list tuples

uf3.representation.bspline

This module provides the BSplineBasis class for defining BSpline basis sets from knots and/or pair distance constraints.

uf3.representation.distances

This module provides functions for computing neighbor lists, evaluating pair distances, computing direction cosines for force components, and fitting/evaluating one-dimensional BSplines.

uf3.representation.process

This module provides the BasisFeaturizer class for computing energy and force features, using bspline.BsplineBasis, from DataFrames containing ase.Atoms configurations.