How to predict very large and complex crystal structures

DOI10.1016/J.CPC.2010.06.007MaRDI QIDQ536976zbMATH OpenOpenAlexFDO

Authors Andriy O. Lyakhov, Artem R. Oganov, Mario Valle

Publication date 31 May 2011

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

Full work available at URL https://doi.org/10.1016/j.cpc.2010.06.007

zbMATH Keywords

global optimizationgenetic algorithmsevolutionary algorithmsorder parametergenetic driftcrystal structure predictionfingerprint function

Mathematics Subject Classification ID

Learning and adaptive systems in artificial intelligence (68T05) Nonconvex programming, global optimization (90C26) Statistical mechanics of crystals (82D25)

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Cites work

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Cited in

(8)

• Crystal structure prediction via oblivious local search
• On the hardness of energy minimisation for crystal structure prediction
• Pauling's rules guided Monte Carlo search (PAMCARS): a shortcut of predicting inorganic crystal structures
• \textsc{XtalOpt} version r9: an open-source evolutionary algorithm for crystal structure prediction
• \texttt{XtalOpt}: an open-source evolutionary algorithm for crystal structure prediction
• On the hardness of energy minimisation for crystal structure prediction
• USPEX-evolutionary crystal structure prediction
• Optimizing atomic structures through geno-mathematical programming

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