XtalOpt  version r9: An open-source evolutionary algorithm for crystal structure prediction

Published: 1 January 2016| Version 1 | DOI: 10.17632/tk7dpwptkp.1
Zackary Falls, David C. Lonie, Patrick Avery, Andrew Shamp, Eva Zurek


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract A new version of XtalOpt, an evolutionary algorithm for crystal structure prediction, is available for download from the CPC library or the XtalOpt  website, http://xtalopt.github.io. XtalOpt  is published under the Gnu Public License (GPL), which is an open source license that is recognized by the Open Source Initiative. The new version incorporates many bug-fixes and new features, as detailed below. Title of program: XtalOpt Catalogue Id: AEGX_v3_0 Nature of problem Predicting the crystal structure of a system from its stoichiometry alone remains a grand challenge in computational materials science, chemistry, and physics. Versions of this program held in the CPC repository in Mendeley Data AEGX_v1_0; XtalOpt; 10.1016/j.cpc.2010.07.048 AEGX_v2_0; XtalOpt; 10.1016/j.cpc.2011.06.003 AEGX_v3_0; XtalOpt; 10.1016/j.cpc.2015.09.018



Surface Science, Condensed Matter Physics, Computational Physics