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Name Transition1x-test
Extended ID Transition1x-test_SchreinerBhowmikVeggeBuskWinther__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

Cite as: Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. "Transition1x-test." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (26.46%)
H (45.87%)
N (10.27%)
O (17.4%)
Number of Data Objects 190,277
Number of Configurations 190,277
Number of Atoms 2,106,770
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_zzfaosyakwom_0
Files colabfitspec.json

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