ICET - A Python Library for Constructing and Sampling Alloy Cluster Expansions
Journal article, 2019

Alloy cluster expansions (CEs) provide an accurate and computationally efficient mapping of the potential energy surface of multi-component systems that enables comprehensive sampling of the many-dimensional configuration space. Here, integrated cluster expansion toolkit (ICET), a flexible, extensible, and computationally efficient software package, is introduced for the construction and sampling of CEs. ICET is largely written in Python for easy integration in comprehensive workflows, including first-principles calculations for the generation of reference data and machine learning libraries for training and validation. The package enables training using a variety of linear regression algorithms with and without regularization, Bayesian regression, feature selection, and cross-validation. It also provides complementary functionality for structure enumeration and mapping as well as data management and analysis. Potential applications are illustrated by two examples, including the computation of the phase diagram of a prototypical metallic alloy and the analysis of chemical ordering in an inorganic semiconductor.

cluster expansions





machine learning

Monte Carlo simulations


Mattias Ångqvist

Chalmers, Physics, Materials and Surface Theory

William Armando Muñoz

Chalmers, Physics, Materials and Surface Theory

Magnus Rahm

Chalmers, Physics, Materials and Surface Theory

Erik Fransson

Chalmers, Physics, Materials and Surface Theory

Celine Durniak

European Spallation Source (ESS)

Piotr Rozyczko

European Spallation Source (ESS)

Thomas H. Rod

European Spallation Source (ESS)

Paul Erhart

Chalmers, Physics, Materials and Surface Theory


2513-0390 (ISSN)

Vol. 2 7 1900015

Subject Categories

Computer Science



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