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USPEX (Universal Structure Predictor: Evolutionary Xtallography...and in Russian "uspekh" means "success" - owing to the high success rate and many useful results produced by this method) is a method developed by the Oganov laboratory since 2004. The problem of crystal structure prediction is very old and does, in fact, constitute the central problem of theoretical crystal chemistry. USPEX method/code solves this problem and is used by over 3000 researchers worldwide. The First Blind Test of Inorganic Crystal Structure Prediction shows that USPEX outperforms other methods in terms of efficiency and reliability.


No modules are available in Metacentrum and never will be.


Special. From download page you can read that:

There are simple terms that users must agree to:

  1. The code is given to an individual researcher (not a group or institution), users are not allowed to distribute the code.
  2. Citations to the original USPEX publications must be present in all papers that used USPEX:
    • Oganov A.R., Glass C.W. (2006). Crystal structure prediction using ab initio evolutionary techniques: principles and applications. J. Chem. Phys. 124, art. 244704.
    • Oganov A.R., Lyakhov A.O., Valle M. (2011). How evolutionary crystal structure prediction works - and why. Acc. Chem. Res. 44, 227-237
    • Lyakhov A.O., Oganov A.R., Stokes H.T., Zhu Q. (2013). New developments in evolutionary structure prediction algorithm USPEX. Comp. Phys. Comm. 184, 1172-1182.
  3. By downloading USPEX a user/developer agree that he/she will not participate in the development of any competing codes. The user are welcome to participate in the development of USPEX, in which case they will become its official coauthors. All new features that the users would like to implement will have to be sent to Prof. A.R. Oganov in order to be included in the common version of USPEX, maximally benefiting the user community.


If you want to use this software you should compile and install it by yourself to your home directory. No root access is needed to do that. See section 2.4 Getting started -> How to install USPEX in USPEX manual for installation instructions. You may use some of our Matlab, Octave or Python - modules modules for the installation.


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