smol: A Python package for cluster expansions andbeyond

Abstract

The growing research focus on multi-principal element materials-spanning a variety of applications, such as electrochemical The cluster expansion (CE) method is a formal and effective way to construct functions of atomic configuration by coarse-graining materials properties, such as formation energies, in terms of species occupancy lattice models The cluster expansion method coupled with Monte Carlo sampling (CE-MC) is an established and effective way to resolve atomic details underlying important thermodynamic properties