We systematically study one diamine and two tetramines with crystallographically well-defined experimental structures, giving 3 starting motifs. We additionally draw hypothetical motifs that one might predict if they had not known the structure. The experimental structures, combined with some drawn alternatives, give a total of 6 motifs. See Figures , and 8. For every motif, we study the binding energy of a single amine in the MOF pore and the average binding energy of a fully loaded system for that configuration. In each of these 12 systems, we evaluate the relative energetics for 11 different functional/dispersion corrections , as well as structural relaxations with atomic interactions parameterized by a neural network potential (NNP) , M3GNet, to determine the predicted loading and configuration.