QM9x

QM9x is a dataset that contains DFT calculations of energy and forces for all configurations in QM9 recalculated with the wb97x functional and 6-31G(d) basis set. Recalculating the energy and forces causes a slight shift of the potential energy surface which results in forces acting on most configurations in the dataset. The choice of basis set and functional makes the QM9x compatible with the Transition1x and the ANI1x dataset. see https://arxiv.org/abs/2207.12858 for comparison between ANI1x, QM9x and Transition1x. Dataloaders and example scripts are availble in https://gitlab.com/matschreiner/QM9x Please cite as Transition1x - Force and Energy Calculations of Millions of Near-Transition State Molecular Configurations, and the original QM9 dataset.