\texttt{XtalOpt}: an open-source evolutionary algorithm for crystal structure prediction

DOI10.1016/J.CPC.2010.07.048MaRDI QIDQ537016zbMATH OpenOpenAlexDBLPWikidataFDO

Authors David C. Lonie, Eva Zurek

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.2010.07.048

zbMATH Keywords

evolutionary algorithmgenetic algorithmcrystal structuresstructure predictiontitanium dioxide

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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Cites work

• Optimization by simulated annealing
• The General Utility Lattice Program (<scp>GULP</scp>)
• USPEX-evolutionary crystal structure prediction

Cited in

(11)

• How to predict very large and complex crystal structures
• Crystal structure prediction via oblivious local search
• \textsc{XtalOpt} version r10: an open-source evolutionary algorithm for crystal structure prediction
• FLAME: a library of atomistic modeling environments
• Pauling's rules guided Monte Carlo search (PAMCARS): a shortcut of predicting inorganic crystal structures
• Entropic Trust Region for Densest Crystallographic Symmetry Group Packings
• XtalOpt
• \textsc{XtalOpt} version r9: an open-source evolutionary algorithm for crystal structure prediction
• SearchFill: A stochastic optimization code for detecting atomic vacancies in crystalline and non-crystalline systems
• USPEX-evolutionary crystal structure prediction
• \textit{XGANDALF} -- extended gradient descent algorithm for lattice finding

Describes a project that uses

Uses Software

• Open Babel
• VASP
• Spglib
• Avogadro
• SciPy
• Quantum Espresso
• GULP

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