USPEX

“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 code solves this problem and allows to predict crystal structure with arbitrary P-T conditions by knowing only chemical composition of the material.”

Installations on NSC systems

USPEX installations are not provided by NSC. Note that the license is based per user and not group. Therefore, you need to install it youself in your own account. See sections below for installation instructions.

For help with installation at NSC, you are welcome to contact support. Suggestions for better settings/practices are also welcome.

Tetralith and Sigma

USPEX is not available on Tetralith and Sigma. Some information about USPEX is available in the the Tetralith and Sigma Software list.

How to install

First, you need to register and agree to license by the USPEX developers in order to obtain the software.

Recommendations for different versions are avilable at the following links. Note that there might be better and more elegant ways to set things up.

USPEX 10.5
USPEX 10.4
USPEX 10.3