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raghurama123/README.md

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  1. qm9pack qm9pack Public

    A Python package for data-mining the QM9 dataset

    Python 10 2

  2. bigQM7w bigQM7w Public template

    A high-quality dataset of ground-state properties and excited state spectra of 12880 molecules containing up to 7 atoms of CONF

    SCSS 2

  3. AB_polytypes AB_polytypes Public

    Codes, data used in our paper: Bandgaps of long-period polytypes of IV, IV-IV, and III-V semiconductors estimated with an Ising-type additivity model

    Jupyter Notebook

  4. qm9nmr qm9nmr Public

    Forked from moldis-group/qm9nmr

    SI page for Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules

    SCSS

  5. ExcitedStatesQM8 ExcitedStatesQM8 Public

    Electronic spectra of 21786 QM8 molecules

    1 1

  6. pymoldis pymoldis Public

    Forked from moldis-group/pymoldis

    Jupyter Notebook