
    ISO17 dataset consists of the largest set of isomers from the QM9 dataset that consists of a fixed composition of
    atoms (C7O2H10) arranged in different chemically valid structures. It consist of 129 molecules, each containing
    5,000 conformational geometries, energies and forces with a resolution of 1 fs in the molecular dynamics
    trajectories. The simulations were carried out using density functional theory (DFT) in the generalized gradient
    approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functional and the Tkatchenko-Scheffler (TS) van der
    Waals correction method.

    

:
        https://arxiv.org/abs/1706.08566

        https://arxiv.org/abs/1609.08259

        https://www.nature.com/articles/sdata201422

        https://pubmed.ncbi.nlm.nih.gov/10062328/

        https://pubmed.ncbi.nlm.nih.gov/19257665/
    