In the future, we intend to extend this approach to more materials databases. Net detection and topology identification are easily automated, but the main limiting step at this moment in our methodology is the detecting of bonding. For inorganic structures, the CrystalNN algorithm has good accuracy, 15 but it is not well adapted and has important limitations for organic or organic-containing compounds. We have developed heuristics for subclasses of crystals, such as metal-organic frameworks, allowing us to screen MOF database such as CoRE MOF. 11 However, no truly general solution for accurate bond detection is available to our knowledge. Further development in this direction is needed, and database could also, in the future, include bonding information -as does the recently released MOSAEC-DB.