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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