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QM9 dataset

The QM9 dataset contains approximately 130,000 molecules made up of H, C, N, O, and F atoms along with 13 quantum chemical properties (e.g., atomization energy, HOMO, and LUMO) for each molecule calculated using a hybrid quantum simulation.

Data and Resources

Cite this as

Stephan Günnemann, Johannes Gasteiger, Janek Groß (2024). Dataset: QM9 dataset. https://doi.org/10.57702/xhp58yns

DOI retrieved: November 25, 2024

Additional Info

Field Value
Created November 25, 2024
Last update November 25, 2024
Defined In https://doi.org/10.48550/arXiv.2009.12710
Citation
  • https://doi.org/10.48550/arXiv.2003.03123
  • https://doi.org/10.48550/arXiv.2011.07929
Author Stephan Günnemann
More Authors
Johannes Gasteiger
Janek Groß
Homepage http://quantum-machine.org/datasets/