Pinned

1. 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

2. 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

3. 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

4. ExcitedStatesQM8 ExcitedStatesQM8 Public

   Electronic spectra of 21786 QM8 molecules

   1 1

5. pymoldis pymoldis Public

   Forked from moldis-group/pymoldis

   Jupyter Notebook

6. curatedQM9 curatedQM9 Public

   Forked from moldis-group/curatedQM9

   curated QM9 dataset

   SCSS