To illustrate the differences between IGM, IGMH, and NCI, Fig. presents an example: the trimer of capped phenylalanine. In both the IGM and IGMH analyses, the isosurfaces correspond to 𝛿𝑔 inter = 0.0035 a. u., and each of the three molecules is defined as a fragment, so the maps reveal only intermolecular interactions. It can be seen that the IGMH map perfectly exhibits all types of interactions between the three molecules, including vdW interactions and N-H• • • C H-bond interactions. In comparison, although the IGM map also shows the same information, the isosurfaces are quite bulgy, making the visual effect clearly inferior to the IGMH map. Moreover, as indicated by the purple arrows in the map, some areas of the IGM isosurfaces have obviously unreasonable coloring-blue and orange colors appear on isosurfaces in areas that should correspond to vdW interactions, which could mislead researchers.