LAMMPS is now interfaced with USPEX code for structure prediction

Dear colleagues and friends,

It’s a pleasure to announce that USPEX code is now interfaced with LAMMPS. USPEX is the most widely used code for structure prediction of crystals, surfaces, polymers, nanoparticles. It is interfaced with many popular codes for energy calculations (VASP, Quantum Espresso, SIESTA, GULP, etc.) - and now also with LAMMPS. Currently, USPEX has >1600 users, and would like to invite you to join.

Provided just the chemical formula, USPEX will determine the stable (and a number of low-energy metastable) structures of the given compound. USPEX can also be used for predicting stable compounds and their structures, given just the names of the chemical elements. Furthermore, it can predict the structure (and composition) of materials with desired physical properties.

USPEX is based on the evolutionary algorithm developed by our laboratory since 2004, but a number of alternative methods are implemented as well. USPEX is free for academic research and available from the website:

Here is the (incomplete) list of publications done with USPEX: