Dataset

Transition1x_train


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Name Transition1x_train
Extended ID Transition1x_train__Schreiner-Bhowmik-Vegge-Busk-Winther__DS_sn0csplf32qj_0
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.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (23.5%)
H (32.52%)
N (34.0%)
O (9.97%)
Number of Configurations 62,990
Number of Atoms 536,010
Links https://doi.org/10.6084/m9.figshare.19614657.v4
https://doi.org/10.1038/s41597-022-01870-w
https://gitlab.com/matschreiner/Transition1x
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_sn0csplf32qj_0
Files colabfitspec.json

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