The adsorption enthalpy of xenon at infinite dilution at 298 K is very different from the adsorption enthalpy of xenon at ambient pressure given by GCMC calculations. However, when exploring the behavior at higher temperature (such as 900 K), we can find a better correlation with this xenon adsorption enthalpy as we can see in Figure . The 𝑅 2 coefficient of determination increases from 0.80 to 0.92, which indicates a better consideration of the ambient-pressure enthalpy using higher temperature averaging. For this reason, we use this temperature to calculate the adsorption Gibbs free energy of xenon and krypton and also the Xe/Kr exchange Gibbs free energy. Then, we also compute differences between the 298 K and 900 K temperatures for the Xe/Kr exchange Gibbs free energies ∆ exc 𝐺 Xe/Kr (298K) -∆ exc 𝐺 Xe/Kr (900K), enthalpies and entropies. We add these differences as descriptors, because they can inform the model on the energy differences between the low and ambient pressure cases which yields to better predictions.