SPEX (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 depends on MATLAB

To load USPEX use:

 $ module load uspex

Examples and documentation are located in:

$ cd $USPEX_HOME

uspex.sge

#!/bin/bash -l
 
#$ -q all.q
#$ -V 
#$ -cwd 
 
#$ -l matlab=1
 
#$ -N uspex
#$ -o $JOB_NAME.$JOB_ID.out
 
date > log
USPEX -r >> log

• http://uspex.stonybrook.edu/uspex.html