COLL_train

Training set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140,000 random snapshots taken from these trajectories were recomputed with density functional theory (DFT). These calculations were performed with the revPBE functional and def2-TZVP basis, including D3 dispersion corrections

本数据集的训练集源自COLL。其包含从不同小型有机分子的分子碰撞过程中提取的分子构型。针对从这些碰撞轨迹中随机抽取的140,000个快照，研究人员通过密度泛函理论（DFT）重新计算了各快照对应的能量与原子受力。本次计算采用revPBE泛函与def2-TZVP基组，并纳入D3色散校正。