In this study, we implemented the Ab-initio parameterized Force Fields in Grand Canonical Monte Carlo (GCMC) simulations. To perform these simulations, we employed the Metropolis algorithm code implemented in the Sorption Module of Materials Studio 28 . Our investigations were conducted at 298 K and pressures ranging from 1 bar to 700 bar. During each simulation step, hydrogen gas underwent various processes in a predefined ratio (2:1:1:1:1:0.1) for translation, rotation, creation, annihilation, regrowth, respectively. The translation and rotation steps allowed the hydrogen atoms to freely move within the rigid COF pores, while the creation and annihilation steps facilitated the addition and removal of hydrogen molecules. The regrowth process accommodated the conformational changes in asymmetric molecules, which for molecular hydrogen, resulted in translation or rotation.