
    tmQM dataset contains the geometries of a large transition metal-organic compound space with a large variety of
    organic ligands and 30 transition metals. It contains energy labels for 86,665 mononuclear complexes calculated
    at the TPSSh-D3BJ/def2-SV DFT level of theory. Structures are first extracted from Cambridge Structure Database
    and then optimized in gas phase with the extended tight-binding GFN2-xTB method.

    

:
        https://pubs.acs.org/doi/10.1021/acs.jcim.0c01041

        https://github.com/bbskjelstad/tmqm
    