Published November 11, 2019
| Version v3
Dataset
Open
GDB13-T (QCArchive View Formatted)
Description
Data curated by the QCArchive team, originally sourced from data.caltech.edu.
1,000 small organic molecules with up to 13 heavy atoms sampled from GDB-13 and thermalized with 350K MD at the B3LYP/6-31g* level of theory. Energies are provided at the HF/cc-pVTZ and MP2/cc-pVTZ levels of theory. All molecules are neutral singlets.
For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.
Files
Files
(10.3 MB)
| Name | Size | Download all |
|---|---|---|
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md5:86578e4f616f14f23670e6629e7fe14d
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5.8 MB | Download |
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md5:aa389119468645cb3aa980ee588cf051
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4.5 MB | Download |
Additional details
References
- Welborn, M.; Cheng, L. & Miller III, T. F. Transferability in machine learning for electronic structure via the molecular orbital basis. J. Chem. Theory Comput., 2018, 14, 4772-4779. https://pubs.acs.org/doi/abs/10.1021/acs.jctc.8b00636
- Cheng, L.; Welborn, M.; Christensen, A. S. & Miller III, T. F. A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules. J. Chem. Phys., 2019, 150, 131103. https://aip.scitation.org/doi/full/10.1063/1.5088393