Finally, we suggest that the values of the parameters optimized in this work might need adjustment when applied to other adsorption systems. The optimal 𝜇 parameter depends on the size of the adsorbent, and it should be tweaked differently when considering another adsorbent. For instance, the set of structures used for the optimization of 𝜇 depends on the size of their cavities, and the 3.7 Å threshold chosen here would need to be changed according to the kinetic diameter of the adsorbate. Furthermore, as aforementioned in the section on the rejection condition, it is possible to trade-off a bit of accuracy for faster simulations especially in high-throughput screenings where speed is extremely important. Similarly, in the case of xenon, the cost of increasing the sphere size is around 10 to 20%. On very large databases, one could consider that this increase on the required computational time is not worth the accuracy improvement, and one could decide to keep a smaller sampling sphere.