Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

@article{Stuke2020AtomicSA,
  title={Atomic structures and orbital energies of 61,489 crystal-forming organic molecules},
  author={Annika Stuke and Christian Kunkel and Dorothea Golze and Milica Todorovic and Johannes T Margraf and K. Reuter and Patrick Rinke and Harald Oberhofer},
  journal={Scientific Data},
  year={2020},
  volume={7}
}
  • Annika Stuke, Christian Kunkel, +5 authors Harald Oberhofer
  • Published in Scientific Data 2020
  • Mathematics, Biology, Medicine, Physics
  • Data science and machine learning in materials science require large datasets of technologically relevant molecules or materials. Currently, publicly available molecular datasets with realistic molecular geometries and spectral properties are rare. We here supply a diverse benchmark spectroscopy dataset of 61,489 molecules extracted from organic crystals in the Cambridge Structural Database (CSD), denoted OE62. Molecular equilibrium geometries are reported at the Perdew-Burke-Ernzerhof (PBE… CONTINUE READING

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    References

    Publications referenced by this paper.
    SHOWING 1-10 OF 70 REFERENCES

    Efficient Implicit Solvation Method for Full Potential DFT.

    VIEW 12 EXCERPTS
    HIGHLY INFLUENTIAL

    InChI, the IUPAC International Chemical Identifier

    VIEW 6 EXCERPTS
    HIGHLY INFLUENTIAL

    GW100: Benchmarking G0W0 for Molecular Systems.

    VIEW 4 EXCERPTS

    Ab initio molecular simulations with numeric atom-centered orbitals

    VIEW 12 EXCERPTS
    HIGHLY INFLUENTIAL

    Chemical diversity in molecular orbital energy predictions with kernel ridge regression.

    VIEW 4 EXCERPTS

    Chemical shifts in molecular solids by machine learning

    VIEW 4 EXCERPTS
    HIGHLY INFLUENTIAL

    Open Babel: An open chemical toolbox

    VIEW 3 EXCERPTS
    HIGHLY INFLUENTIAL