uf3.dataΒΆ

uf3.data.composition

This module provides the ChemicalSystem class for managing quantities related to elements, composition, and element-element interactions.

uf3.data.geometry

This module provides functions for generating supercells for machine learning while avoiding the need for minimum-image convention.

uf3.data.io

This module provides the DataCoordinator class for reading data from atomistic codes and organizing data into DataFrames using Pandas.