We calculated the xenon diffusion barrier energy for all 5 125 structures previously selected for screening of diffusion coefficient. An energy step of 𝛿𝐸 = 0.1 kJ mol -1 was employed during the energy loop to determine the minimal energy barrier for each unique channel in the material. Then, to avoid any potential noise arising from the MD simulation initialization problem, materials with significantly different energy barrier values from one channel to another (standard deviation of energy barrier values higher than 1 kJ mol -1 ) were excluded, reducing the number of structures considered to 4 873.