uf3.representation.process

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

Functions

dataframe_to_training_tuples	param df_features dataframe with target vector (y) as the
flatten_by_interactions	param vector_map map of vector per interaction.
legacy_load_feature_db
load_feature_db	Load dataframe with sqlite.
save_feature_db	Save dataframe with sqlite.

Classes

BasisFeaturizer

-Manage knot-related logic for pair interactions -Generate energy/force features -Arrange features into DataFrame -Process DataFrame into tuples of (x, y, weight)