The drawn structures were initially generated via manual insertion with Avogadro 46,47 , then coarsely relaxed using M3GNet in the Atomic Simulation Environment . From these coordinates, we applied the space group symmetries to the pre-relaxed structure to fill the pore more accurately (and less tediously) than drawing the amines at the equivalent sites. For each motif, we consider two situations: one in which a single amine binds and one in which we look at the average binding energy of a fully loaded pore.