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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

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Cite this as

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

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It is available for use in manuscripts, and will be published when the Dataset is made public.

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/