The molecular dynamics (MD) simulation was conducted over a period of 1 ns with a time step of 0.5 fs, with the snapshots of the system saved every 100 steps. The simulation was performed in the NVT ensemble employing the Nosé-Hoover thermostat to maintain a constant temperature of 350 K throughout the simulation. The software used for the MD simulation was Atomic Simulation Environment (ASE). For interaction potentials and energy calculations, we employed a previously derived neural network-based potential (NNP) -these potentials were specifically developed for acidic zeolite systems containing water molecules and were constructed using the SchNetPack library, written in Python programming language. The reference training database for this NNP was generated at the meta-GGA DFT level (SCAN+D3(BJ)).