Published November 11, 2019 | Version v4
Dataset Open

Molecules generated with G-SchNet (QCArchive View Formatted)

Creators

  • 1. MolSSI

Description

Data curated by the QCArchive team, originally sourced from quantum-machine.org.

Molecules (not in QM9) generated by G-SchNet, trained on QM9. Geometries are relaxed at the B3LYP/6-31G(2d,p) level of theory. 

For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.

Files

Files (10.7 MB)

Name Size Download all
md5:5ff39e41b13b5d1a1ece3bcac0b29357
6.2 MB Download
md5:9a3a1b5f139ee450e3be1e9c68137127
4.5 MB Download

Additional details

References

  • Gebauer, N. W. A.; Gastegger, M. & Schütt, K. T. Symmetry-adapted generation of 3d point sets for the targeted discovery of molecules. arXiv:1906.00957, 2019 https://arxiv.org/abs/1906.00957