colabfit/xxMD-DFT_test

xxMD-DFT测试数据集是一个包含多种光敏分子非绝热轨迹的全面数据集，用于挑战现有的神经网络势能场模型。它覆盖了更广泛的核配置空间，包括反应物、过渡态、产物和圆锥交叉区域，使其在化学代表性上超过了同类数据集。数据集分为xxMD-CASSCF和xxMD-DFT两部分，其中xxMD-DFT部分包含了使用单点自旋极化（非限制性）DFT方法重新计算的结果。数据集提供了21661个独特的分子配置，共有402856个原子，包含C、H、O、N、S元素，并包括能量、原子力和Cauchy应力等属性。

The xxMD-DFT test dataset is a comprehensive collection of non-adiabatic trajectories of various photosensitive molecules, designed to challenge existing Neural Force Field (NFF) models. It encompasses a broader range of nuclear configuration spaces that include reactant, transition state, product, and conical intersection regions, making it more chemically representative than its counterparts. The dataset is divided into two parts, xxMD-CASSCF and xxMD-DFT, with the latter containing recalculated single-point spin-polarized (unrestricted) DFT values. The dataset provides 21,661 unique molecular configurations, a total of 402,856 atoms, includes elements C, H, O, N, S, and properties such as energy, atomic forces, and Cauchy stress.