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