Fig. 4
From: Understanding CO adsorption in MOFs combining atomic simulations and machine learning
ML-predicted CO uptakes of 98,596 hMOFs (cyan) at 0.1, 1, and 10 bar as a function of their (a–c) largest cavity diameters (LCD), (d–f) porosities (ϕ), and (g–i) Henry’s constants of CO (KH,CO). Simulated CO uptakes of 2182 CoRE MOFs (purple) were provided for comparison. The dashed lines in (b,e,h) indicate the minimum threshold (0.8 mol/kg) for high-performing MOFs.
