Applications
If you use XtalOpt for the prediction of a new structure, please cite:
- The original implementation paper: David C. Lonie, Eva Zurek; XtalOpt: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction, Computer Physics Communications 182 (2011) pp. 372-387 doi:10.1016/j.cpc.2010.07.048.
- The most recent New Version Announcement (NVA) for the version of XtalOpt used in the search (See the list of publications for the list of all NVAs).
We also ask that you include the XtalOpt parameters used in the search.
As free software published under the GPLv2 license, we do not require co-authorship as a contractual obligation, nor do we request it. As the XtalOpt authors have not characterized or studied the chemical system in your application paper, we would consider such attribution unnecessary, perhaps even dishonest. A simple citation of the implementation paper and a recent NVA is sufficient for most cases.
Method Improvements
XtalOpt's open-source license was chosen to encourage open collaboration and to lower the barrier to researchers interested in developing new predictive techniques. We welcome contributions and encourage independent method improvement. If significant effort has been made by the XtalOpt authors to assist in implementing your technique, we may request coauthorship. However, scholarly articles describing independent modifications to, improvements to, or characterization of the XtalOpt code may follow the same citation guidelines as an application paper.
Please note that if a modification to the XtalOpt code is published, scientific ethics (see here) require that the algorithm be made publicly available. Further, the GPLv2 license of XtalOpt requires that derived works be published under a similar open-source license. If you are unable to publish your changes online, we may be able to host your work on the XtalOpt site or, preferably, integrate your changes into the main XtalOpt sources. Please contact the mailing list if you are interested in either of these options.
