Dataset

Hessian_QM9


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Download Dataset Parquet Files 152.2 MB
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Name :
Hessian_QM9
Extended ID :
Hessian_QM9__Williams-Kabalan-Stojanovic-Zolyomi-Pyzer-Knapp__DS_gk9tv5a9498z_0
ColabFit ID :
DS_gk9tv5a9498z_0
Files :
colabfitspec.json
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.
Num. Configurations :
166,580
Num. Atoms :
3,063,848
Downloads :
18
Calculated Property Types :
atomic_forces energy
Elements :
C (34.64%) F (0.06%) H (51.97%) N (5.22%) O (8.12%)
Methods :
DFT-ωB97X
Software :
NWChem
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 :
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