10.60732/8e8402d6

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Transition1x-validation Dataset

Mathias Schreiner, Arghya Bhowmik, Tejs Vegge, Jonas Busk, Ole Winther,
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.

Citation

Schreiner, M., Arghya Bhowmik, Tejs Vegge, Busk, J., & Winther, O. (2023). Transition1x-validation (Version 0) [Data set]. ColabFit. https://doi.org/10.60732/8E8402D6