XtalOpt is an evolutionary multi-objective global optimization algorithm, designed for computational prediction of functional materials with fixed or variable composition.
With an on-the-fly convex hull evaluation, the code can explore the composition space of a desired chemical system, and supports both generalized scalar fitness function and Pareto optimization schemes for global optimization.
XtalOpt is developed and maintained in the Eva Zurek's group in the University at Buffalo.
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
Detailed instructions for downloading the latest stable version and installation can be found here:
https://xtalopt.github.io/download.html
XtalOpt is published under the "New" BSD License. See the 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
The sources from the following projects and libraries are used in XtalOpt, and can be found under 'external/' folder:
These sources, other than modifications for interoperability with XtalOpt, are the works of the copyright holders specified in the corresponding folder.