xxMD-DFT train

Training dataset from xxMD-DFT. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectories encompassing several photo-sensitive molecules. This dataset challenges existing Neural Force Field (NFF) models with broader nuclear configuration spaces that span reactant, transition state, product, and conical intersection regions, making it more chemically representative than its contemporaries. xxMD is divided into two datasets, each with corresponding train, test and validation splits. xxMD-CASSCF contains calculations generated using state-averaged complete active state self-consistent field (SA-CASSCF) electronic theory. xxMD-DFT contains recalculated single-point spin-polarized (unrestricted) DFT values.

xxMD-DFT训练数据集。xxMD（扩展激发态分子动力学）数据集是一个包含多种光敏分子非绝热轨迹的全面集合。该数据集对现有的神经网络力场（NFF）模型提出了挑战，其核配置空间更为广泛，涵盖了反应物、过渡态、产物和锥形交叉区域，使其在化学代表性上优于同类数据集。xxMD被划分为两个数据集，每个数据集均包含相应的训练集、测试集和验证集。xxMD-CASSCF包含使用状态平均完全活性自洽场（SA-CASSCF）电子理论生成的计算结果。xxMD-DFT包含重新计算的单点自旋极化（非限制性）DFT值。