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

Published: 01-02-2011| Version 1 | DOI: 10.17632/hgjgdnyzp6.1
David C. Lonie,
eva zurek


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The implementation and testing of XtalOpt, an evolutionary algorithm for crystal structure prediction, is outlined. We present our new periodic displacement (ripple) operator which is ideally suited to extended systems. It is demonstrated that hybrid operators, which combine two pure operators, reduce the number of duplicate structures in the search. This allows for better exploration of the potential energy surface of the system in question, while simultaneously zooming in on the most promis... Title of program: XtalOpt Catalogue Id: AEGX_v1_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