Secondly, the high-temperature phase in experiment exhibits a slight deviation between lattice constants b and c, suggesting an orthorhombic phase, contrary to our simulations that show b equals c, pointing to a tetragonal phase. Despite these discrepancies, it is important to note that Koegel et al. validated the force field by comparing the experimental results against the MD results generated by the same force field for 2D ALHPs. They confirmed that the force field accurately predicts the dynamics of organic cations before and after the phase transition, which is the main focus of our study. Additionally, subsequent sections will demonstrate that many of our simulation results align well with experimental observations, beyond just structural parameters.