Dataset

Transition1x-test


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Name Transition1x-test
Extended ID Transition1x-test__Schreiner-Bhowmik-Vegge-Busk-Winther__DS_zzfaosyakwom_0
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.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (26.46%)
H (45.87%)
N (10.27%)
O (17.4%)
Number of Configurations 190,277
Number of Atoms 2,106,770
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_zzfaosyakwom_0
Files colabfitspec.json

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