ICET–a Python library for constructing and sampling alloy cluster expansions

M Ångqvist, WA Muñoz, JM Rahm… - Advanced Theory …, 2019 - Wiley Online Library
Advanced Theory and Simulations, 2019Wiley Online Library
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 …
Abstract
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.
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