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PO_6762201970381784913828176 | 6762201970381784913828176952843401664422656937091383429995127500317703816352006461184746073015032247337013892488544842201189551438643277966109143496848758 | 2025-08-04T15:21:20 | DS_gk9tv5a9498z_0 | 1 | NWChem | DFT-wB97x | -10,913.479846 | [
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End of preview. Expand in Data Studio
Cite this dataset
Williams, N. J., Kabalan, L., Stojanovic, L., Zólyomi, V., and Pyzer-Knapp, E. O. Hessian QM9. ColabFit, 2025. https://doi.org/10.60732/e8c8e0eb
Cite this dataset
Williams, N. J., Kabalan, L., Stojanovic, L., Zólyomi, V., and Pyzer-Knapp, E. O. Hessian QM9. ColabFit, 2025. https://doi.org/10.60732/e8c8e0ebThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_gk9tv5a9498z_0
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Dataset Name
Hessian QM9
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.
Dataset authors
Nicholas J. Williams, Lara Kabalan, Ljiljana Stojanovic, Viktor Zólyomi, Edward O. Pyzer-Knapp
Publication
https://doi.org/10.1038/s41597-024-04361-2
Original data link
https://doi.org/10.6084/m9.figshare.26363959.v4
License
cc0-1.0
Number of unique molecular configurations
166580
Number of atoms
3063848
Elements included
C, F, H, N, O
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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