Dataset

QM9x


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Name :
QM9x
Extended ID :
QM9x__Schreiner-Bhowmik-Vegge-Busk-Winther__DS_d5ug96vla5xy_0
ColabFit ID :
DS_d5ug96vla5xy_0
Files :
colabfitspec.json
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.
Num. Configurations :
133,871
Num. Atoms :
2,407,494
Downloads :
44
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%)
Methods :
DFT-ωB97X
Software :
ORCA 5.0.2
Publication Link :
https://doi.org/10.1038/s41597-022-01870-w
Data Source Link :
https://doi.org/10.6084/m9.figshare.20449701.v2
Configuration Sets by Name :
Configuration Sets by ID :
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