uf3.representation.angles

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

and fitting/evaluating 3D tensor product BSplines.

Functions

arrange_3b	Arrange contributions per basis function in L x M x N grid.
arrange_deriv_3b	param triangle_values array of shape (n_triangles * 4, 3)
coefficient_counts_from_knots	Count number of basis functions per dimension from knot sequences.
evaluate_triplet_derivatives	Identify non-zero basis functions for each point and call functions.
evaluate_triplet_distances	Identify non-zero basis functions for each point and call functions.
featurize_energy_3b	param geom configuration of interest
featurize_force_3b	Generate features per force component per atom for a configuration.
generate_triplets	Identify unique "i-j-j'" tuples by combining provided i-j pairs, then compute i-j, i-k, and j-k pair distances from i-j-k tuples, distance matrix, and knot sequence for cutoffs.
get_symmetry_weights	param symmetry Symmetry considered in system. Default is 2, resulting
identify_ij	param geom
legacy_generate_triplets	Identify unique "i-j-j'" tuples by combining provided i-j pairs, then compute i-j, i-k, and j-k pair distances from i-j-k tuples, distance matrix, and knot sequence for cutoffs.
symmetrize_3B	Symmetrize 3D array with mirror plane(s), enforcing permutational