10.60732/b1104cc5

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Transition1x_train Dataset

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

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