
    NablaDFT is a dataset constructed from a subset of the
    [Molecular Sets (MOSES) dataset](https://github.com/molecularsets/moses) consisting of 1 million molecules
    with 5,340,152 unique conformations. Conformations for each molecule are generated in 2 steps. First, a set of
    conformations are generated using RDKit. Second, using Butina Clustering Method on conformations, clusters that
    cover 95% of the conformations are selected and the centroids of those clusters are selected as the final set.
    This results in 1-62 conformations per molecule. For generating quantum properties, Kohn-Sham method at
    wB97X-D/def2-XVP levels are used to generate the energy.

    

:
        https://pubs.rsc.org/en/content/articlelanding/2022/CP/D2CP03966D

        https://github.com/AIRI-Institute/nablaDFT
    