
    MD22 consists of molecular dynamics (MD) trajectories of four major classes of biomolecules and supramolecules,
    ranging from a small peptide with 42 atoms to a double-walled nanotube with 370 atoms. The simulation trajectories
    are sampled at 400K and 500K with a resolution of 1fs. Potential energy and forces are computed using the PBE+MBD
    level of theory.

    