QM9: A Quantum Chemistry Benchmark Dataset

QM9 is a quantum chemistry benchmark dataset containing 134k stable small organic molecules.

Data and Resources

Cite this as

Raghunathan Ramakrishnan, Pavlo O Dral, Matthias Rupp, O Anatole Von Lilienfeld (2025). Dataset: QM9: A Quantum Chemistry Benchmark Dataset. https://doi.org/10.57702/biyhzff4

DOI retrieved: January 3, 2025

Additional Info

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Created January 3, 2025
Last update January 3, 2025
Defined In https://doi.org/10.48550/arXiv.2307.06235
Author Raghunathan Ramakrishnan
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Pavlo O Dral
Matthias Rupp
O Anatole Von Lilienfeld
Homepage https://doi.org/10.1038/s41586-014-0170-3