icet — A Pythonic approach to cluster expansions

Authors: Ångqvist, Mattias; Muñoz, William Armando; Rahm, J. Magnus; Fransson, Erik; Ekborg-Tanner, Pernilla; Rosander, Petter; Durniak, Céline; +3 Authors

doi: 10.5281/zenodo.16551372 , 10.5281/zenodo.12649367

icet — A Pythonic approach to cluster expansions

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Abstract

icet is a tool for the construction and sampling of alloy cluster expansions. It is written in Python, which enables easy integration with many first-principles codes and analysis tools accessible from Python, and allows for a simple and intuitive user interface. All computationally demanding parts are written in C++ ensuring performance while maintaining portability.

Related Organizations

Chalmers University of Technology
Sweden

Keywords

thermodynamics, statistical learning, condensed matter physics, alloys, atomic scale simulation, cluster expansions, Monte Carlo, free energy, physics

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