Computational Materials Science Laboratory (CMS Lab)

Our CREI has comprehensive toolset and expertise for modeling of organic and inorganic materials from large scale classical molecular dynamics to highly accurate ab initio quantum chemistry. Core facilities are consolidated as CMS Lab, whereas two other labs provide unique specialized tools: structure prediction (Artem R. Oganov) and machine-learning interatomic potentials (Alexander Shapeev).

Expertise in materials modeling


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) – Nikita Tukachev
  • Molpro (quantum chemistry of molecules) – Nikita Tukachev, Dmitry Bezrukov
  • FHI-aims (quantum chemistry with numerical atomic orbitals) – Sergey Levchenko
  • Abinit (quantum chemistry of solids) – Xavier Gonze
  • NEXMD (nonadiabatic excited-state molecular dynamics) – Sergei Tretiak

Other mainstream software used by CEST CREI members: 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.

Training and knowledge exchange


Prof. Dmitry Aksenov

Development team

Andriy Zhugayevych, Sergey Matveev, Dmitry Aksenov, Victor Vysotskiy