Datasets for X-MACE Publication

Datasets for publication: Chromophores dataset contains the 5 singlet states with energies and forces, the fulvene dataset contains 2 singlet states with energies and the ch2nh2_ciopt dataset contains energies and forces for the methylammonium cation enhanced with optimized conical intersections

用于发表的数据集如下：发色团数据集（Chromophores dataset）包含5个单重态的能量与原子受力数据；富烯数据集（fulvene dataset）包含2个单重态的能量数据；ch2nh2_ciopt数据集针对甲铵阳离子（methylammonium cation），提供了其能量与原子受力数据，并补充了经优化的锥形交叉点（conical intersections）相关信息。