To quantify the differences in accuracy of the predictions between IAST and extended DSL, we compared the predicted and simulated (GCMC) CO 2 and N 2 mixture isotherms for a range of temperatures (25 -125 °C) and CO 2 compositions (0.0004 -0.95), and a fixed pressure (1.01325 bar) for the subset of 50 structures. All data points were put together, and we used box plots to visualize the error distribution as shown in figure .