XtalOpt Wiki


XtalOpt is a free and truly  open source evolutionary algorithm designed to predict crystal structures. It is implemented as an extension to the  Avogadro molecular editor. See the list of publications for some of the systems it has been used to explore.

XtalOpt runs on a workstation and supports using  GULP,  VASP,  pwSCF (Quantum ESPRESSO), and  CASTEP for geometry optimizations. The calculations can be performed remotely on a cluster running PBS or SGE, or on the workstation if a computing cluster is not available. There is no special set up needed server-side when running on remote queues, just install XtalOpt on the workstation and it's ready to go!

The code hosted here is for convenience only. To obtain the most recent code, see our  Github repository.

XtalOpt is free software released under the  GNU Public License (GPL). Although it is available at no cost, donations are greatly appreciated!

Want to learn more? Check out the implementation paper, "XtalOpt: An Open-Source Evolutionary Algorithm for Crystal Structure Prediction" (download a free preprint here)!

XtalOpt in action: The screenshot below shows XtalOpt's interactive plot mid-run (right) during a search for the global minimum of a 48 atom system: a 16 formula unit supercell of TiO2. The global minimum (rutile phase) was found after 95 structure relaxations in GULP, and visualized on-the-fly using Avogadro (left).

High-res screenshot  here... See the tutorials page for more! This research is supported by the National Science Foundation