
    Revised MD (RevMD17) improves upon the MD17 dataset by removing all the numerical noise present in the original
    dataset. The data is generated from an ab-initio molecular dynamics (AIMD) simulation where forces and energies
    are computed at the PBE/def2-SVP level of theory using very tigh SCF convergence and very dense DFT integration
    grid. The dataset contains the following molecules:
        Benzene: 627000 samples

        Uracil: 133000 samples

        Naptalene: 326000 samples

        Aspirin: 211000 samples

        Salicylic Acid: 320000 samples

        Malonaldehyde: 993000 samples

        Ethanol: 555000 samples

        Toluene: 100000 samples


    