colabfit/xxMD-CASSCF_validation

xxMD-CASSCF验证数据集是从xxMD-CASSCF中提取的验证数据集。xxMD（扩展激发态分子动力学）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。该数据集通过涵盖从反应物、过渡态、产物到圆锥交叉区域的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跃态自洽场（SA-CASSCF）电子理论生成的计算结果。数据集的列中存储了额外的详细信息，这些信息以dataset_为前缀。数据集包含64848个独特的分子构型，701516个原子，包括C、H、O、S、N元素，性质包括能量、原子力、柯西应力。

The xxMD-CASSCF validation dataset is extracted from xxMD-CASSCF. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectories covering 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. Additional details are stored in dataset columns prepended with dataset_. The dataset includes 64848 unique molecular configurations, 701516 atoms, comprising elements C, H, O, S, N, and properties such as energy, atomic forces, and Cauchy stress.