XtalOpt Wiki

News:

• 9/14/2011 XtalOpt Version r8.0 Released See the  announcement.
• 5/27/2011 XtalOpt Version r7.0 Released See the  announcement.
• 4/13/2011 XtalOpt Version r6.1 Released See the  announcement.
• 4/1/2011: QueueInterface merged into stable Now any optimizer can can be run either locally or on a remote cluster. The user interface has changed significantly, see the new  tutorial for help.
• 3/5/2011: Sun Grid Engine support Testing only, see the  blog post
• 3/4/2011: XtalOpt blog Stay up to date on new XtalOpt developments at  http://davidlonie.blogspot.com.
• 10/18/2010: Support for CASTEP added Windows installer Linux installation instructions  Tutorial
• 9/21/2010: There is now a Windows installer for XtalOpt available (XP or later) More info...

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)!

Quick Links

• Get XtalOpt (Linux or Windows installation instructions)
• List of publications
• How to cite XtalOpt
• Online user documentation
•  Downloadable user manual (for XtalOpt version r7.0)
• Most recent release:
  • exe Windows installer (updated for major changes, or by request!)
  •  git git clone -b stable git://github.com/dlonie/XtalOpt.git xtalopt Source code (always uptodate. Omit "-b stable" for development code).
  •  tar(stable)  tar(devel) Source code (always uptodate)
  •  zip(stable)  zip(devel) Source code (always uptodate)
  •  Source releases
•  Mailing list (Get help/ask questions)
• Report a bug
• Information for Developers
• Contact information
• Donate

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