Crystal region structure identification method and device, computer equipment and storage medium

The invention relates to a crystal region structure identification method and device, computer equipment, a storage medium and a computer program product. The method comprises the following steps: identifying the type of each atom in a crystal area and adjacent atoms of each atom; marking candidate core atoms in a crystal region in the atoms based on the type and the adjacent atoms; carrying out secondary marking on the candidate core atoms by adopting a preset spatial topology condition, and determining core atoms of the crystal region; determining boundary atoms and peripheral coordination atoms of the crystal region based on the core atoms; and obtaining an identification result of the crystal region structure according to the core atoms, the boundary atoms and the peripheral coordination atoms. By adopting the method, the crystal region structure can be accurately identified. 本申请涉及一种晶体区域结构的识别方法、装置、计算机设备、存储介质和计算机程序产品。方法包括：识别晶体区域中各原子的类型与各原子的近邻原子；基于类型与近邻原子，标记原子中晶体区域的候选核心原子；采用预设空间拓扑条件对候选核心原子进行二次标记，确定晶体区域的核心原子