Molecule dataset used in the paper "Electrostatic Discovery Atomic Force Microscopy"

Dataset of molecules used for generating the training data for the machine learning models in the paper "Electrostatic Discovery Atomic Force Microscopy". The molecules are saved in the xyz format containing the atomic coordinates, elements, and partial charges.本数据集包含用于生成论文《静电发现型原子力显微镜（Electrostatic Discovery Atomic Force Microscopy）》中机器学习模型训练数据的分子。这些分子以XYZ格式（xyz format）存储，包含原子坐标、元素种类与部分电荷信息。