XtalOpt searches for stable or metastable crystal structures, optionally with desired properties or characteristics, using a multi-objective evolutionary algorithm.
More information can be found at https://xtalopt.github.io
A brief introduction to the code's features and its user manual are available at:
https://xtalopt.github.io/xtalopt.html
For downloading the latest stable version and installation instructions see:
https://xtalopt.github.io/download.html
XtalOpt is published under the "New" BSD License. See LICENSE file.
All contributors, in alphabetical order:
- Patrick Avery psavery@buffalo.edu
- Zackary Falls zmfalls@buffalo.edu
- Samad Hajinazar samadh@buffalo.edu
- Allison Vacanti allison.vacanti@kitware.com
Included sources from various projects are found under:
- external/pugixml https://pugixml.org/
- external/randSpg http://xtalopt.openmolecules.net/randSpg/randSpg.html
- external/spglib https://github.com/spglib/spglib
- external/xtalcomp http://xtalopt.openmolecules.net/xtalcomp/xtalcomp.html
These files, other than some minor modifications for interoperability with XtalOpt/libglobalsearch, are the works of the copyright holders specified in the source files.