Detailed Implementation Papers
The following publication details the implementation of XtalOpt, examining NaH, TiO2, and SrTiO3 as benchmarking cases:
This paper describes the duplicate matching algorithm used by XtalOpt, named XtalComp, which is available as an open-source code and has a public web interface.
New Version Announcements
- Version r9.0 Zackary Falls, David C. Lonie, Patrick Avery, Andrew Shamp, Eva Zurek; XtalOpt Version r9: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction Computer Physics Communications 199 (2016) pp. 178-179 DOI: 10.1016/j.cpc.2015.09.018. Preprint (free)
- Version r7.0 David C. Lonie, Eva Zurek; XtalOpt Version r7: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction, Computer Physics Communications 182 (2011) pp. 2305-2306 DOI: 10.1016/j.cpc.2011.06.003. Preprint (free)