colabfit/xxMD-DFT_validation

xxMD-DFT验证数据集是从xxMD-DFT中提取的验证数据集。xxMD数据集是一个包含多个光敏感分子非绝热轨迹的全面集合。该数据集通过跨越反应物、过渡态、产物和圆锥交叉区域更广泛的核配置空间，挑战现有的神经力场（NFF）模型，使其在化学代表性方面优于同类数据集。xxMD分为两个数据集，每个数据集都有相应的训练、测试和验证部分。xxMD-CASSCF包含使用状态平均完全活动态自洽场（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（无限制）DFT值。数据集中的额外细节存储在以dataset_为前缀的列中。

The xxMD-DFT validation dataset is extracted from xxMD-DFT. The xxMD 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. Additional details are stored in dataset columns prepended with dataset_.