Dataset

Transition1x-validation


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Name Transition1x-validation
Extended ID Transition1x-validation__Schreiner-Bhowmik-Vegge-Busk-Winther__DS_ktku4cml3al7_0
Description The validation 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 10.60732/8e8402d6
https://commons.datacite.org/doi.org/10.60732/8e8402d6
https://doi.datacite.org/dois/10.60732%2F8e8402d6
https://doi.org/10.60732/8e8402d6

Cite as: Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. "Transition1x-validation." ColabFit, 2023. https://doi.org/10.60732/8e8402d6.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (25.1%)
H (53.66%)
N (10.14%)
O (11.1%)
Number of Configurations 264,996
Number of Atoms 3,743,476
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_ktku4cml3al7_0
Files colabfitspec.json

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