colabfit/xxMD-CASSCF_test

xxMD-CASSCF测试数据集是一个来自xxMD-CASSCF的测试数据集。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。这个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超过了其同类。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整活动状态自洽场（SA-CASSCF）电子理论生成的计算结果。数据集中的额外详细信息存储在以dataset_为前缀的列中。

The xxMD-CASSCF test dataset is a test dataset from xxMD-CASSCF. 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. Additional details are stored in dataset columns prepended with dataset_.