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arXiv · 2506.17246

XtalOpt Version 14: Variable-Composition Crystal Structure Search for Functional Materials Through Pareto Optimization

Samad Hajinazar·Eva Zurek
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Abstract

Version 14 of XtalOpt, an evolutionary multi-objective global optimization algorithm for crystal structure prediction, is now available for download from its official website https://xtalopt.github.io, and the Computer Physics Communications Library. The new version of the code is designed to perform a ground state search for crystal structures with variable compositions by integrating a suite of ab initio methods alongside classical and machine-learning potentials for structural relaxation. The multi-objective search framework has been enhanced through the introduction of Pareto optimization, enabling efficient discovery of functional materials. Herein, we describe the newly implemented methodologies, provide detailed instructions for their use, and present an overview of additional improvements included in the latest version of the code.

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Samad Hajinazar, Eva Zurek. 2025-12-11. XtalOpt Version 14: Variable-Composition Crystal Structure Search for Functional Materials Through Pareto Optimization. https://doi.org/10.1016/j.cpc.2025.109910

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