
    COMP6 is a benchmark suite consisting of broad regions of bio-chemical and organic space developed for testing the
    ANI-1x potential. It is curated from 6 benchmark sets: S66x8, ANI-MD, GDB7to9, GDB10to13, DrugBank, and
    Tripeptides. Energies and forces for all non-equilibrium molecular conformations are calculated using
    the wB97x density functional with the 6-31G(d) basis set. The dataset also includes Hirshfield charges and
    molecular dipoles.

    Details of the benchmark sets are as follows:
        S66x8: Consists of 66 dimeric systems involving hydrogen bonding, pi-pi stacking, London interactions and
    mixed influence interactions.

        ANI Molecular Dynamics (ANI-MD): Forces from the ANI-1x potential are used for running 1ns vacuum molecular
    dynamics with a 0.25fs time step at 300K using the Langevin thermostat of 14 well-known drug molecules and 2 small
    proteins. A random subsample of 128 frames from each 1ns trajectory is selected, and reference DFT single point
    calculations are performed to calculate energies and forces.

        GDB7to9: Consists of 1500 molecules where 500 per 7, 8 and 9 heavy atoms subsampled from the GDB-11 dataset.
    The intial structure are randomly embedded into 3D space using RDKit and are optimized with tight convergence
    criteria. Normal modes/force constants are computer using the reference DFT model. Finally, Diverse normal
    mode sampling (DNMS) is carried out to generate non-equilibrium conformations.

        GDB10to13: Consists of 3000 molecules where 500 molecules per 10 and 11 heavy atoms are subsampled from GDB-11
    and 1000 molecules per 12 and 13 heavy atom are subsampled from GDB-13. Non-equilibrium conformations are
    generated via DNMS.

        Tripeptide: Consists of 248 random tripeptides. Structures are optimized similar to GDB7to9.

        DrugBank: Consists of 837 molecules subsampled from the original DrugBank database of real drug molecules.
    Structures are optimized similar to GDB7to9.

    

:
        https://aip.scitation.org/doi/abs/10.1063/1.5023802

        https://github.com/isayev/COMP6

        S66x8: https://pubs.rsc.org/en/content/articlehtml/2016/cp/c6cp00688d

        GDB-11: https://pubmed.ncbi.nlm.nih.gov/15674983/

        GDB-13: https://pubmed.ncbi.nlm.nih.gov/19505099/

        DrugBank: https://pubs.acs.org/doi/10.1021/ja902302h
    