EVO—Evolutionary algorithm for crystal structure prediction

Published: 01-06-2013| Version 1 | DOI: 10.17632/h92rc2tj4m.1
Silvia Bahmann,
Jens Kortus


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present EVO—an evolution strategy designed for crystal structure search and prediction. The concept and main features of biological evolution such as creation of diversity and survival of the fittest have been transferred to crystal structure prediction. EVO successfully demonstrates its applicability to find crystal structures of the elements of the 3rd main group with their different spacegroups. For this we used the number of atoms in the conventional cell and multiples of it. Running ... Title of program: EVO Catalogue Id: AEOZ_v1_0 Nature of problem Crystal structure search is a global optimisation problem in 3N+3 dimensions where N is the number of atoms in the unit cell. The high dimensional search space is accompanied by an unknown energy landscape. Versions of this program held in the CPC repository in Mendeley Data AEOZ_v1_0; EVO; 10.1016/j.cpc.2013.02.007