For each zeolite framework, we created a 2 × 2 × 2 supercell based on the crystalline unit cell obtained from the IZA database. The equations of motion were integrated using a timestep of 0.5 fs in all simulations. The following procedure was followed for all classical simulations: 1. Relaxation. Initially, each structure was relaxed through 200 ps of constant-pressure (N, P, T) MD simulation at a temperature of 20 K and pressure of 0 GPa.