Dataset

QM9x


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Name QM9x
Extended ID QM9x__Schreiner-Bhowmik-Vegge-Busk-Winther__DS_d5ug96vla5xy_0
Description Dataset containing DFT calculations of energy and forces for all configurations in the QM9 dataset, recalculated with the ωB97X functional and 6-31G(d) basis set. Recalculating the energy and forces causes a slight shift of the potential energy surface, which results in forces acting on most configurations in the dataset. The data was generated by running Nudged Elastic Band (NEB) calculations with DFT on 10k reactions while saving intermediate calculations. QM9x is used as a benchmarking and comparison dataset for the dataset Transition1x.
Authors Mathias Schreiner
Arghya Bhowmik
Tejs Vegge
Jonas Busk
Ole Winther
DOI 10.60732/1edbb6e0
https://commons.datacite.org/doi.org/10.60732/1edbb6e0
https://doi.datacite.org/dois/10.60732%2F1edbb6e0
https://doi.org/10.60732/1edbb6e0

Cite as: Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. "QM9x." ColabFit, 2023. https://doi.org/10.60732/1edbb6e0.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
atomization_energy
cauchy_stress
energy
Elements C (35.16%)
F (0.14%)
H (51.09%)
N (5.8%)
O (7.81%)
Number of Configurations 133,885
Number of Atoms 2,407,753
Links https://doi.org/10.6084/m9.figshare.20449701.v2
https://doi.org/10.1038/s41597-022-01870-w
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_d5ug96vla5xy_0
Files colabfitspec.json

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