Among them, the model dubbed H-MOR(Al@T1_4,H@O4_4) was found to be lowest in energy and used in all following calculations on H-MOR. A previous DFT study of protonated MOR also delivered a model with Al@T1, H@O4 as lowest-energy case, in line with this result. As for the all-silica models, AIMD simulations (NVT ensemble, T = 298 K, timestep 0.5 fs, total duration 12.5 ps) were run for H-FAU and H-MOR. The average structures from the 10 ps production part of the trajectory were optimized again. These calculations converged to the same minima as the initial optimizations.