Name: Transition1x train
License: MIT

Dataset

Transition1x_train

Download Original Data Files 5.5 GB

Download Dataset Parquet Files 41.6 MB

Download Dataset XYZ Files 16.5 MB

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Name :

Transition1x_train

Extended ID :

Transition1x_train__Schreiner-Bhowmik-Vegge-Busk-Winther__DS_sn0csplf32qj_0

ColabFit ID :

DS_sn0csplf32qj_0

Files :

colabfitspec.json

Description :

The training 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/b1104cc5 https://commons.datacite.org/doi.org/10.60732/b1104cc5 https://doi.datacite.org/dois/10.60732%2Fb1104cc5 https://doi.org/10.60732/b1104cc5 Cite as: Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. "Transition1x train." ColabFit, 2023. https://doi.org/10.60732/b1104cc5.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

62,988

Num. Atoms :

535,993

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

C (23.5%) H (32.52%) N (34.0%) O (9.97%)

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