The goal of this paper is to identify a framework for accurately and reliably predicting amine binding and loading configuration, thereby giving trustworthy predictions of structures as a starting point for further computational study. The rest of the paper is structured as follows: Section II outlines our methods for hypothesizing structural motifs, discusses the density functional theory calculations performed and functionals and non-local effects considered, gives an overview of the neural network potential (NNP) used, and finally defines the adsorption energy formulae used in the subsequent evaluations. Section III gives the computed results for the different materials and methods, with detailed discussions of the results and difference in the subsection of each unique material. Section IV gives a higher-level, conceptual discussion and interpretation of the results presented in the previous section. It also offers a potential screening pipeline for a novel material. Finally, Section V contains a brief discussion of thermal stability predictions from the amine binding strength. In the Supplemental Information (Section VII A), the performance of the different functionals and dispersion corrections with respect to thermal stability via ab initio molecular dynamics calculations is outlined.