finite temperature is unlikely to give reliable results. The binding energies, in the form of the static (lattice) energy contribution E bind latt , the guest's contribution to the vibrational energy F bind vib , and the ensemble-averaged heat of adsorption q for the different clathrates are shown in Tab 1. The vibra- tional energy depends on temperature and pressure and was evaluated at 300 K and 1 bar. monotonically on temperature and pressure. Hence, for quantitative calculations of the properties of clathrates, we recommend simulations that are longer than those used here for screening a large number of structures.