QM9x

<p>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. </p> <p><br></p> <p>The choice of basis set and functional makes the QM9x compatible with the Transition1x and the ANI1x dataset.</p> <p><br></p> <p>see https://arxiv.org/abs/2207.12858 for comparison between ANI1x, QM9x and Transition1x.</p> <p><br></p> <p>Dataloaders and example scripts are availble in https://gitlab.com/matschreiner/QM9x</p> <p><br></p> <p>Please cite as </p> <p>Transition1x - Force and Energy Calculations of Millions of Near-Transition State Molecular Configurations, </p> <p><br></p> <p>and the original QM9 dataset. </p>