Photocatalysis-based green energy is a promising alternative towards sustainable solutions. A photocatalytic process involves the excitation of materials under light radiation, ideally generating free charge carriers that can engage in surface reactions. All steps are closely tied to the chemistry and optoelectronic properties of the materials. The intriguing optoelectronic properties of metal-organic frameworks (MOFs) and their tunability make these materials attractive photocatalysts. The building-block nature of MOFs gives rise to countless design possibilities, culminating in a vast chemical design space. When searching for an optimal photocatalyst, we can explore this design space by relying on chemical insights. This translates to constructing MOFs, experimentally or in silico based on identified building blocks that could contribute to enhanced photocatalytic properties. While insightful, this approach is time-consuming and thus impractical on a larger scale.