Name: Transition1x-test
License: MIT

Dataset

Transition1x-test

Download Original Data Files 5.5 GB

Download Dataset Parquet Files 146.0 MB

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Name :

Transition1x-test

Extended ID :

Transition1x-test__Schreiner-Bhowmik-Vegge-Busk-Winther__DS_zzfaosyakwom_0

ColabFit ID :

DS_zzfaosyakwom_0

Files :

colabfitspec.json

Description :

The test split of the Transition1x dataset. Transition1x is a benchmark dataset containing 9.6 million Density Functional Theory (DFT) calculations of forces and energies of molecular configurations on and around reaction pathways at the ωB97x/6-31 G(d) level of theory. The configurations contained in this dataset allow a better representation of features in transition state regions when compared to other benchmark datasets -- in particular QM9 and ANI1x.

Authors :

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

DOI :

10.60732/f26a9f60 https://commons.datacite.org/doi.org/10.60732/f26a9f60 https://doi.datacite.org/dois/10.60732%2Ff26a9f60 https://doi.org/10.60732/f26a9f60 Cite as: Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. "Transition1x-test." ColabFit, 2023. https://doi.org/10.60732/f26a9f60.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

190,261

Num. Atoms :

2,106,595

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

C (26.46%) H (45.87%) N (10.27%) O (17.4%)

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.19614657.v4