Mathias Schreiner,
Arghya Bhowmik,
Tejs Vegge,
Jonas Busk,
Ole Winther,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
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.