annealing cycles of nine stages, each with 40,000 timesteps (300, 500, 700, 900, 1000, 900, 700, 500, 300 K). A Nosé-Hoover thermostat with a damping factor of 50 timesteps was used to control the temperature. At the end of each annealing cycle the geometry was optimized and saved. The zeolite framework was treated as rigid throughout all simulations (see Supporting Information, S7 for example input). The interaction energy (IE) of the PPCP with the zeolite framework was computed as follows,