The root mean square error (RMSE) and the mean absolute error (MAE) for Voronoi sampling are respectively 6.78 kJ mol -1 and 2.01 kJ mol -1 , if we consider all structures in our set, which seems too high to be useful for screening purposes. However, the non-porous materials would be screened out a priori in any high-throughput workflow, as they would not be of interest. We can only consider the structures with large enough cavities, higher This preliminary study identified a fast method for adsorption enthalpy calculation that can be widely used in screening procedures, but has limited accuracy for quantitative prediction. It raised important questions on the importance of selecting sampling points within the pore space of materials, and we wanted to develop an intermediate technique that is both fast and accurate for the prediction of adsorption enthalpy. For this purpose, we developed and optimized a new sampling technique that focuses the sampling on the surface of the material, which is expected to make up for the main flaws of the Voronoi sampling.