Figure shows the pure component isotherms of CO 2 and N 2 computed at 25 °C for an exemplar group of 10 structures. In the case of CO 2 , the workflow successfully predicted saturation, where the reduced uptake is shown to converge to 1, i.e., plateauing when reduced pressure approaches 1. In the case of N 2 , higher pressures are required to reach saturation.