Name: QM9x
License: CC-BY-4.0

Dataset

QM9x

Download Original Data Files 112.5 MB

Download Dataset Parquet Files 150.1 MB

Download Dataset XYZ Files 91.9 MB

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Species content of dataset

Name :

QM9x

Authors :

Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jonas Busk, Ole Winther

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.

DOI :

https://doi.org/10.60732/1edbb6e0 https://commons.datacite.org/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.

ColabFit ID :

DS_d5ug96vla5xy_0

Extended ID :

QM9x__Schreiner-Bhowmik-Vegge-Busk-Winther__DS_d5ug96vla5xy_0

Date Added :

2023-04-24

License :

CC-BY-4.0

Downloads :

Num. Configurations :

133,871

Num. Atoms :

2,407,494

Calculated Property Types :

atomic_forces atomization_energy 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

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

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