Identifying duplicate crystal structures: XtalComp, an open-source solution

<i>STRUCTURE TIDY</i>– a computer program to standardize crystal structure data

Louise Gelato, E. Parthé · Journal of Applied Crystallography · 1987 · 1.3K citations

Natural Sciences, Chemistry, Computational Chemistry +16

Molecular Geometry Optimization with a Genetic Algorithm

D. M. Deaven, K. M. Ho · Physical Review Letters · 1995 · 1.1K citations · Full text

Natural Sciences, Chemistry, Physics +17

Evolving better nanoparticles: Genetic algorithms for optimising cluster geometries

Roy L. Johnston · Dalton Transactions · 2003 · 659 citations

Natural Sciences, Chemistry, Materials Science +17

<i>COMPACK</i>: a program for identifying crystal structure similarity using distances

James A. Chisholm, S. Motherwell · Journal of Applied Crystallography · 2005 · 373 citations

Natural Sciences, Bioinformatics, Chemistry +17

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

David Lonie, Eva Zurek · Computer Physics Communications · 2010 · 357 citations

Natural Sciences, Chemistry, Computational Chemistry +13