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Important: The software provided within the course activities can be used only for your personal education within the scope of the course. Copying any part of licensed software from the provided computing resources is strictly forbidden.

Contact person: Dmitry Aksyonov

Any computing cluster account:

  • Any program for:
    • visualizing isosurfaces in molecules and crystals: JmolVesta
    • classical molecular mechanics: LAMMPS (VPN is required ) (available on cluster, install also on your computer)
    • quantum chemistry of molecules: MOPAC (academic), Gaussian (commercial, available on cluster)
    • quantum chemistry of crystals: VASP (VPN is required) (commercial, available on cluster)
    • advanced regression analysis for materials data science: SISSO (binaries are provided in bin folder of setupVM)
  • Any tools for pre- and post-processing:

See also review of free softwareeChem project

Notes on using the above software