XtalOpt version 13: Multi-objective evolutionary search for novel functional materials

Published: 25 July 2024| Version 4 | DOI: 10.17632/jt5pvnnm39.4
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Description

Version 13 of XtalOpt, an evolutionary algorithm for crystal structure prediction, is now available for download from the CPC program library or the XtalOpt website, https://xtalopt.github.io. In the new version of the XtalOpt code, a general platform for multi-objective global optimization is implemented. This functionality is designed to facilitate the search for (meta)stable phases of functional materials through minimization of the enthalpy of a crystalline system coupled with the simultaneous optimization of any desired properties that are specified by the user. The code is also able to perform a constrained search by filtering the parent pool of structures based on a user-specified feature, while optimizing multiple objectives. Here, we present the implementation and various technical details, and we provide a brief overview of additional improvements that have been introduced in the new version of XtalOpt.

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Condensed Matter Physics, Computational Physics, Crystal Structure

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