The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations

Small molecules · Property · evaluationPaper artifact

Zenodo ↗Paper ↗Where to run →

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Updated: unknown
Licence: unknown
Published: 2025

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Details

Access: Weights or data link found
A host such as Hugging Face or Zenodo is named. The files were not checked.
Published: 2025
The year the source list gave; the exact date was not checked.
Identifiers: doi:10.1038/s41597-025-04720-7

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Where to run

Download weights

Zenodo ↗records/14859804

Where to get it

Zenodo ↗zenodo.org/records/14859804 Paper ↗doi.org/10.1038/s41597-025-04720-7

Licence

unknown

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Cite

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@software{theqcmldatasetquantumche2025,
  title = {{The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations}},
  year = {2025},
  url = {https://zenodo.org/records/14859804},
  doi = {10.1038/s41597-025-04720-7},
  note = {Listed on Modelome: https://modelome.curieus.net/entry/the-qcml-dataset-quantum-chemistry-refer-e52aacb06c/}
}

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[![Listed on Modelome](https://img.shields.io/badge/Modelome-listed-B05100)](https://modelome.curieus.net/entry/the-qcml-dataset-quantum-chemistry-refer-e52aacb06c/)