This dataset contains molecular dynamics (MD) simulations performed using the DL-POLY MD code and used in the paper “Combining Quasielastic Neutron Scattering and Molecular Dynamics to Study Methane Motions in ZSM-5” [J. Chem. Phys. 2022, 157 (18), 184702.] Simulation inputs, outputs and analysis used in the paper are included.