
    Spice dataset consists of 1.1 million conformations for a diverse set of 19k unique molecules consisting of
    small molecules, dimers, dipeptides, and solvated amino acids. Conformations are first generated with RDKit,
    and then molecular dynamics simulations at 100ps and 500K using OpenMM and Amber force field are used to generate
    100 high energy conformations. Low-energy conformations are then generated by L-BFGS energy minimization and
    molecular dynamics at 1ps and 100K. Forces and energies for conformations are calculated at the
    wB97M-D3(BJ)/def2-TZVPPD level of theory.

    

:
        https://arxiv.org/abs/2209.10702

        https://github.com/openmm/spice-dataset
    