In this article, the combination of the Metropolis Monte Carlo and Lattice Statics (MMC-LS) method is applied to perform the geometry optimization of crystalline aluminosilicate zeolite system in the presence of cationic species (H(+)), i.e., H-(Al)-ZSM-5. It has been proved that the MMC-LS method is very useful to allow H(+) ions in (Al)-ZSM-5 extra-framework to approach the global minimum energy sites. The crucial advantage of the combination MMC-LS method is that, in stead of simulating over thousands random configurations via the only LS method, the only one configuration is needed for the MMC-LS simulation to achieve the lowest energy configuration. Therefore, the calculation time can be substantially reduced via the performance of the MMC-LS method with respect to the only LS method. The calculated results obtained from the MMC-LS and the only LS methods have been comparatively represented in terms of the thermodynamic and structural properties.
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