Method Papers
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.
The following paper describes RandSpg, an algorithm used by XtalOpt for the random symmetric initialization of crystals,
which is available as an open-source code and has a public web interface.
- Patrick Avery, Eva Zurek; RandSpg: An open-source program for generating atomistic crystal structures with specific spacegroups, Computer Physics Communications 213 (2017) pp. 208-216 DOI: 10.1016/j.cpc.2016.12.005. Preprint (free)
New Version Announcements
- Version r12.0 Patrick Avery, Cormac Toher, Stefano Curtarolo, Eva Zurek; XtalOpt version r12: An open-source evolutionary algorithm for crystal structure prediction Computer Physics Communications 237 (2019) pp. 274-275 DOI: 10.1016/j.cpc.2018.11.016. Preprint (free)
- Version r11.0 Patrick Avery, Zackary Falls, Eva Zurek; XtalOpt version r11: An open-source evolutionary algorithm for crystal structure prediction Computer Physics Communications 222 (2018) pp. 418-419 DOI: 10.1016/j.cpc.2017.09.011. Preprint (free)
- Version r10.0 Patrick Avery, Zackary Falls, Eva Zurek; XtalOpt Version r10: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction Computer Physics Communications 217 (2017) pp. 210-211 DOI: 10.1016/j.cpc.2017.04.001. Preprint (free)
- 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)