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

DOI10.1016/j.cpc.2010.07.048zbMath1219.82014DBLPjournals/cphysics/LonieZ11OpenAlexW1965170315WikidataQ56993184 ScholiaQ56993184MaRDI QIDQ537016

Eva Zurek, David C. Lonie

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

genetic algorithmevolutionary algorithmcrystal structuresstructure predictiontitanium dioxide

Mathematics Subject Classification ID

Related Items (3)

FLAME: a library of atomistic modeling environments ⋮ Pauling's rules guided Monte Carlo search (PAMCARS): a shortcut of predicting inorganic crystal structures ⋮ XtalOpt

Uses Software

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

Cites Work

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

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