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

DOI10.1016/J.CPC.2010.07.048zbMATH Open1219.82014DBLPjournals/cphysics/LonieZ11OpenAlexW1965170315WikidataQ56993184 ScholiaQ56993184MaRDI QIDQ537016FDOQ537016

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

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• \textsc{XtalOpt} version r9: an open-source evolutionary algorithm for crystal structure prediction
• \textsc{XtalOpt} version r10: an open-source evolutionary algorithm for crystal structure prediction
• USPEX-evolutionary crystal structure prediction
• How to predict very large and complex crystal structures
• Crystal structure prediction via oblivious local search

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)

Cites Work

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

Cited In (11)

• Crystal structure prediction via oblivious local search
• How to predict very large and complex crystal structures
• \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

Uses Software

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

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