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.QM9x 数据集汇集了针对 QM9 中所有构型的能量和力场计算结果，这些计算采用 wb97x 功能和 6-31G(d) 基组进行重新计算。能量的重新计算及力场的调整导致势能表面的微小偏移，进而作用于数据集中大多数构型的力场。基组的选取与函数的运用使得 QM9x 与 Transition1x 以及 ANI1x 数据集相互兼容。欲比较 ANI1x、QM9x 与 Transition1x 的差异，请参阅 https://arxiv.org/abs/2207.12858。数据加载器和示例脚本可在 https://gitlab.com/matschreiner/QM9x 获取。引用时请参考《Transition1x - 百万近过渡态分子构型的力和能量计算》以及原始的 QM9 数据集。