Focusing on algorithm and theoretical methodology field, GEM2 group is developing a package to be able to set Crystal Structure Prediction (CSP) calculations. Our CSP approach is based in Prof. Gavezzotti's OPiX package and can be briefly divided into three parts: the first one where a set of initial crystals is created by a stepwise procedure; a second step where these crystals are optimized (force field energy description) and compared in order to discard possible redundant results; the third part is a final refinement based on the PIXEL method.
FORTRAN programming language and MPI parallelization subroutines are used in the developing of the package.
