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Name Transition1x-validation
Extended ID Transition1x-validation_SchreinerBhowmikVeggeBuskWinther__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

Cite as: Schreiner, M., Bhowmik, A., Vegge, T., Busk, J., and Winther, O. "Transition1x-validation." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (25.1%)
H (53.66%)
N (10.14%)
O (11.1%)
Number of Data Objects 264,996
Number of Configurations 264,996
Number of Atoms 3,743,476
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_ktku4cml3al7_0
Files colabfitspec.json

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