Supplementary Data for "Discovery of Stacking Heterogeneity, Layer Buckling, and Residual Water in COF-999-NH2 and Implications on CO2 Capture"

DFT Optimized Structures – geometry-optimized structures of all stacking configurations Simulation Scrpits – example DFT and molecular simulation inputs MD Relaxation Trajectories – MD trajectories used for structural analysis Residual Water Including Structures– CIF files including residual water configurations Simulated XRD – simulated diffraction profiles for structure validation