fig3
From: Machine learning for prediction of CO2/N2/H2O selective adsorption and separation in metal-zeolites
Figure 3. (A) Calculated Ef of metal atom embedded in the zeolite; (B) The optimized geometric configuration of (B) Zr-CHA-47; (C) Zr-FER-35; (D) ML model construction for Ef prediction by XGBoost algorithm via four features; (E) Feature importance analysis. DFT: Density functional theory; MAE: mean absolute error; ML: machine learning.
