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

Abstract

We describe the implementation of XtalComp, an efficient, reliable, and opensource library that tests if two crystal descriptions describe the same underlying structure. The algorithm has been tested and found to correctly identify duplicate structures in spite of the “real-world” difficulties that arise from working with numeric crystal representations: degenerate unit cell lattices, numerical noise, periodic boundaries, and the lack of a canonical coordinate origin. The library is portable, open, and not dependent on any external packages. A web interface to the algorithm is publicly accessible at http://xtalopt.openmolecules.net/ xtalcomp/xtalcomp.html. PACS:61., 61.50.Ah, 61.50.-f PROGRAM SUMMARY Program Title: XtalComp Journal Reference: Catalogue identifier: Licensing provisions: “New” (3-clause) BSD [1] Programming language: C++ Computer: No restrictions Operating system: All operating systems with a compliant C++ compiler

DOI: 10.1016/j.cpc.2011.11.007

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@article{Lonie2012IdentifyingDC, title={Identifying duplicate crystal structures: XtalComp, an open-source solution}, author={David C. Lonie and Eva Zurek}, journal={Computer Physics Communications}, year={2012}, volume={183}, pages={690-697} }