Published November 12, 2019
| Version v3
Dataset
Open
ANI-1 (QCArchive View Formatted)
Description
Data curated by the QCArchive team, originally sourced from github.com/isayev/ANI1_dataset.
Off-equilibrium conformations and energies of 57,462 organic molecules with up to 8 heavy atoms. Molecules are sampled from the GDB-11 dataset. Configurations are generated with normal mode sampling, evaluated at the ωB97x/6–31G(d) level of theory. All molecules are neutral singlets.
For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.
Files
Files
(20.9 GB)
| Name | Size | Download all |
|---|---|---|
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md5:bfef30ef7c6b6ae462f0dde3709e3daa
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11.6 GB | Download |
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md5:3c0ee8b80cc22023532a96adfc0ab856
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9.3 GB | Download |
Additional details
References
- Smith, J. S.; Isayev, O. & Roitberg, A. E. ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost. Chem. Sci., 2017, 8, 3192-3203. https://pubs.rsc.org/en/content/articlelanding/2017/sc/c6sc05720a
- Smith, J. S.; Isayev, O. & Roitberg, A. E. ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules Scientific data, 2017, 4, 170193. https://www.nature.com/articles/sdata2017193