Dataset
Hessian_QM9
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6.3 GB
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152.2 MB
Species content of dataset
| Name | Hessian_QM9 |
|---|---|
| Extended ID | Hessian_QM9__Williams-Kabalan-Stojanovic-Zolyomi-Pyzer-Knapp__DS_gk9tv5a9498z_0 |
| Description | Hessian QM9 is the first database of equilibrium configurations and numerical Hessian matrices, consisting of 41,645 molecules from the QM9 dataset at the wB97x/6-31G* level. Molecular Hessians were calculated in vacuum, as well as in water, tetrahydrofuran, and toluene using an implicit solvation model. |
| Authors |
Nicholas J. Williams Lara Kabalan Ljiljana Stojanovic Viktor Zólyomi Edward O. Pyzer-Knapp |
| DOI |
10.60732/e8c8e0eb
https://commons.datacite.org/doi.org/10.60732/e8c8e0eb https://doi.datacite.org/dois/10.60732%2Fe8c8e0eb https://doi.org/10.60732/e8c8e0eb Cite as: Williams, N. J., Kabalan, L., Stojanovic, L., Zólyomi, V., and Pyzer-Knapp, E. O. "Hessian QM9." ColabFit, 2025. https://doi.org/10.60732/e8c8e0eb. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces energy |
| Elements |
C (34.64%)
F (0.06%) H (51.97%) N (5.22%) O (8.12%) |
| Number of Configurations | 166,580 |
| Number of Atoms | 3,063,848 |
| Publication Link | https://doi.org/10.1038/s41597-024-04361-2 |
| Data Source Link | https://doi.org/10.6084/m9.figshare.26363959.v4 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_gk9tv5a9498z_0 |
| Downloads | 0 |
| Files | colabfitspec.json |
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