uf3.representationΒΆ
This module provides functions for computing three-atom neighbor list tuples |
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This module provides the BSplineBasis class for defining BSpline basis sets from knots and/or pair distance constraints. |
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This module provides functions for computing neighbor lists, evaluating pair distances, computing direction cosines for force components, and fitting/evaluating one-dimensional BSplines. |
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This module provides the BasisFeaturizer class for computing energy and force features, using bspline.BsplineBasis, from DataFrames containing ase.Atoms configurations. |