The predictive landscape of the amine binding configuration of functionalized Mg 2 (dobpdc) was explored using a variety of density functionals and dispersion corrections, as well as a neural network potential. PBEsol (with and without Grimme dispersion corrections) have the best performance in predicted the observed crystallographic motifs. We explored the reasons for these conclusions via analysis of properties of the different functionals considered. We demonstrated that calculations with a neural network potential and a single amine in the hypothesized motifs can reliably predict the binding configuration, and are appropriate for use as an initial screening mechanism. Finally, we discussed the predicted strength of the coordination bond of the amine to the Zn nodes, and its proxy as an indicator of material thermal stability.