MOFs with desired functionalities in recent years. That is, given a target KPI, generate a MOF or collection of MOFs in silico which satisfies this KPI. This concept, known as inverse design, can be facilitated by several avenues. One such avenue is to optimise the combination of topology and structural building units (SBUs) -the node and linker building blocks -from a library of predetermined SBUs. This idea was demonstrated to good effect by Lee et al. where they obtained MOFs with high methane working capacities by navigating a combinatorial design space of over 200 trillion MOFs using genetic algorithms.