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XtalOpt Version 14: Variable-composition Crystal Structure Search for Functional Materials through Pateto Optimization

Jan 23, 2026

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. The newly implemented methodologies are described, detailed instructions for their use provided, and an overview of additional improvements included in the latest version of the code presented.

U.S. National Science Foundation and NSF DMREF, Materials for Our Future

This material is based upon work supported by the U.S. National Science Foundation Award No. 2015237. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the U.S. National Science Foundation. This site is maintained collaboratively by principal investigators with NSF DMREF awards, independent of the NSF.