\textsc{XtalOpt} version r10: an open-source evolutionary algorithm for crystal structure prediction

DOI10.1016/J.CPC.2017.04.001zbMath1411.82004OpenAlexW4231016035WikidataQ58345107 ScholiaQ58345107MaRDI QIDQ1738917

Zackary Falls, Eva Zurek, Patrick Avery

Publication date: 23 April 2019

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

Full work available at URL: https://doi.org/10.1016/j.cpc.2017.04.001

zbMATH Keywords

genetic algorithmevolutionary algorithmcrystal structuresstructure prediction

Mathematics Subject Classification ID

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

Uses Software

• Unnamed Item
• Unnamed Item
• Unnamed Item
• SIESTA
• GAUSSIAN
• Avogadro
• XtalOpt
• CASTEP
• ADF
• VASP
• Open Babel
• RandSpg
• libssh
• PWscf

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