Metal-organic frameworks (MOFs) are crystalline porous materials with multifunctional properties, comprising metal nodes and organic linkers. Unlike a simple mixture of metal and organic precursors, MOFs exhibit unique catalytic performance by synergistic effects of metal ions and organic linkers, which allow them to facilitate complex reactions such as biomass transformation and fine chemical production. Because the combination of metal ions and organic linkers allows the creation of various MOF structures with different topologies and compositions, there exists a strong aspiration to forecast the relationships between structure and activity in these compounds.