During the AL iterations, uncertainties from the GP predictions were collected and utilized to compute the GP relative error. This error metric guided the selection of the next data point to be added to the training dataset. Specifically, the pressure data point corresponding to the highest relative error was passed to RASPA to compute the actual adsorption value, which was then incorporated into the training dataset. The MOF atoms were also held fixed at their crystallographic positions and the charges were considered. The charges were taken from a study on partial charge assignment by Raza et al. . The MC moves and cycles are the same as the previous section. This iterative process continued until the maximum GP relative error reached 0.01. By following this protocol, we successfully generated complete adsorption isotherms for both gases across MOFs in the CoRE MOF database.