Published November 26, 2019
| Version v4
Dataset
Open
PC9 (QCArchive View Formatted)
Description
Data curated by the QCArchive team, originally sourced from https://figshare.com/articles/PC9_data_zip/9033977.
Small organic molecules with up to 9 heavy atoms sampled from PubChemQC. This dataset is analagous to QM9, but represents greater chemical diversity. Ground state and orbital properties are available at the B3LYP/6-31G* level of theory.
For more information, see http://qcarchive.molssi.org/apps/ml_datasets.
Files
Files
(280.7 MB)
| Name | Size | Download all |
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md5:c7da7cac207b8056cc863772fbc26e1b
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83.8 MB | Download |
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md5:d15c77efd5644df4ca510fb9db693999
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60.3 MB | Download |
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md5:0efbee9c1ff7edf587f70bbe4b893b65
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79.5 MB | Download |
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md5:b70118462530431e577b63e7badc47e6
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57.2 MB | Download |
Additional details
References
- Nakata, M. & Shimazaki, T. PubChemQC project: A large-scale first-principles electronic structure database for data-driven chemistry. J. Chem. Inf. Model., 2017, 57, 1300-1308.
- Glavatskikh, M.; Leguy, J.; Hunault, G.; Cauchy, T. & Da Mota, B. Dataset's chemical diversity limits the generalizability of machine learning predictions. J. Cheminformatics, 2019, 11, 69.