We report on the energetics for the epitaxial growth of metals on semiconductors and obtain optimal interplanar distances using the self‐consistent pseudopotential method. A prototype system for which the lattice mismatch is not too severe has been considered so that the lattice can strain elastically to achieve coherency. An example of such a system is Al(001)–Ge(001) in an epitaxial relation (001)[100]Al∥(001)[110]Ge where the [100]Al axis has been rotated 45° with respect to the Ge [100]axis. We have investigated the pseudomorphic growth of Al from submonolayer to multilayers (in various registry patterns) on the rigid unreconstructed Ge(001) substrate. One significant result of our calculation is that the A1–Ge bond length relaxes as one goes from submonolayer to multilayer coverages of metal indicating a transition from directional covalent to more metallic type of bonding. Another important conclusion is that at monolayer coverages, aluminum at bridging positions in the first layer is more stable (∼1 eV) than at on top positions. This suggests that Frank–van der Merwe growth sequence is likely to initiate at the bridging sites. Furthermore, the energy lost due to an overall strain in pseudomorphically growing many layers is estimated to be well below the energy benefit due to interfacial bonding in bridging sites. We also report that the calculated interfacial bonding energy and the interplanar separation reaches limiting values at about one monolayer coverage, but other properties show slow convergence. The implications of these results for the electronic structure of interfaces and Fermi‐level pinning are briefly investigated.