Computational Facilities

Our CREI has a comprehensive toolset for modeling of organic and inorganic materials from large scale classical molecular dynamics to highly accurate ab initio quantum chemistry.


  • 468-core Skoltech cluster
  • 224-core CEE CREI minicluster serving for dedicated computations and as a backup cluster
  • CEE CREI storage and exchange miniserver
  • 2 terminals for MSc students

Software and primary technical experts

  • LAMMPS (classical molecular dynamics) – Andriy Zhugayevych
  • MOPAC (semiempirical methods) – Andriy Zhugayevych
  • VASP (quantum chemistry of solids) – Dmitry Aksenov
  • Gaussian (quantum chemistry of molecular systems) – Olga Mazaleva
  • Molpro (quantum chemistry of molecules) – Olga Mazaleva, Dmitry Bezrukov

Other mainstream software used by CEE CREI members: TINKER (classical MD), Firefly (quantum chemistry of molecules), ALPS (lattice models).

In-home developed code

  • MolMod – molecular modeling toolkit for Maple – Andriy Zhugayevych
  • SIMAN – modeling of solids in VASP for Python – Dmitry Aksenov

Also we design scripts and project templates for black-box and high-throughput modeling of materials including:

Materials database

Calculated structural, electronic, and functional properties of molecules, solids, polymers. See web interface and sample script to access data on inorganic cathodes.



 (system administration)