colabfit/xxMD-DFT_train

xxMD-DFT训练数据集是从xxMD-DFT中提取的训练数据集。xxMD（扩展激发态分子动力学）数据集是一个包含多个光敏感分子非绝热轨迹的综合集合。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，挑战了现有的神经力场（NFF）模型，使其在化学代表性上超过了其同类。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包含使用态平均完全活性状态自洽场（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。数据集中的额外详细信息存储在以dataset_为前缀的列中。

The xxMD-DFT train dataset is extracted from xxMD-DFT for training purposes. 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. Additional details are stored in the dataset columns prepended with dataset_.