Dataset

Transition1x-validation




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Name :
Transition1x-validation
ColabFit ID :
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.
Num. Configurations :
264,972
Num. Atoms :
3,743,153
Downloads :
49
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (25.1%) H (53.66%) N (10.14%) O (11.1%)
Methods :
DFT-ωB97X
Software :
ORCA 5.0.2
Configuration Sets by Name :
Configuration Sets by ID :

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