Development and Evolution of Crystallographic Software: From Standalone Tools to Intelligent Integrated Platforms

Crystallography is fundamental to elucidating the relationship between microscopic structure and macroscopic material properties, and its progress is closely associated with advances in computational tools and software. This review traces the development of crystallographic software from its origins in the 1960s at Oak Ridge National Laboratory to contemporary integrated platforms. The main aspects covered include the establishment and advancement of structural databases such as CSD and ICSD, the development of single-crystal structure determination programs such as SHELX and Olex2, and the evolution of powder diffraction tools, represented by HighScore Suite and TOPAS, toward integrated platforms. Crystallographic visualization tools have likewise evolved from desktop-based programs such as VESTA and Mercury to modern web-based platforms (JSmol and NGL Viewer). Moreover, we discuss the future directions of crystallographic software, including machine-readable data ecosystems, the application of artificial intelligence in structure determination and prediction, and the development of cloud-based immersive visualization platforms. Overall, this review comprehensively shows the evolution, current situation, and future directions of crystallographic software, which is of certain help to the research and development in related fields.