Transition1x-validation

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.

Transition1x数据集的验证集。Transition1x是一个基准数据集，包含在ωB97x/6-31 G(d)理论水平上，针对反应途径及其周围分子构型所进行的960万次密度泛函理论（DFT）计算得到的力和能量。与其它基准数据集（尤其是QM9和ANI1x）相比，该数据集中的构型能够更优地表征过渡态区域的特征。