XtalOpt

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

User Manual and Installation

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

License

XtalOpt is published under the "New" BSD License. See LICENSE file.

Authors

All contributors, in alphabetical order:

• Patrick Avery [email protected]
• Zackary Falls [email protected]
• Samad Hajinazar [email protected]
• Allison Vacanti [email protected]

External Sources

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.