\textsc{XtalOpt} version r9: an open-source evolutionary algorithm for crystal structure prediction

DOI10.1016/J.CPC.2015.09.018MaRDI QIDQ310608zbMATH OpenOpenAlexDBLPWikidataFDO

Authors Zackary Falls, David C. Lonie, Patrick Avery, Andrew Shamp, Eva Zurek

Publication date 8 September 2016

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/j.cpc.2015.09.018

zbMATH Keywords

evolutionary algorithmgenetic algorithmcrystal structuresstructure prediction

Mathematics Subject Classification ID

Learning and adaptive systems in artificial intelligence (68T05) Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Statistical mechanics of crystals (82D25)

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Cited in

(7)

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• XtalOpt
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• USPEX-evolutionary crystal structure prediction
• Nexus, crystallographic computing all around the world

Describes a project that uses

Uses Software

• GitHub
• Open Babel
• VASP
• Spglib
• Avogadro
• MOPAC
• Quantum Espresso
• SIESTA
• GULP

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