XtalOpt version r7: An open-source evolutionary algorithm for crystal structure prediction

Published: 01-10-2011| Version 1 | DOI: 10.17632/697zczxp7y.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 A new version of XtalOpt, a user-friendly GPL-licensed evolutionary algorithm for crystal structure prediction, is available for download from the CPC library or the XtalOpt website, http://xtalopt.openmolecules.net. The new version now supports four external geometry optimization codes (VASP, GULP, PWSCF, and CASTEP), as well as three queuing systems: PBS, SGE, SLURM, and “Local”. The local queuing system allows the geometry optimizations to be performed on the userʼs workstation if an exter... Title of program: XtalOpt Catalogue Id: AEGX_v2_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