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Organic-inorganic perovskite is a promising class of materials for photovoltaic applications and light emitting diodes.By using DFT and STM,we are able to determine its reconstructed surface structure of single crystal methylammonium lead bromide CH3NH3PbBr3.And there is a substantial interplay of the orientation of the polar organic cations(CH3NH3)+with the position of the hosting anions.This leads to structurally and electronically distinct domains with ferroelectric and antiferroelectric character.We further demonstrate local probing of defects,which may also impact device performance.By combining atomistic simulation,mesoscale simulation and graph theory,we are able to predict the morphology and the efficiency of polymer solar cell.We first perform atomistic molecular dynamics simulation to obtain interaction parameters for the components of the active layer of Organic Photoactive(OPV)devices.Then we perform Dissipative Particle Dynamics(DPD)to obtain equilibrated morphology of the active layer of OPV.Based on the predicted 3D morphology,we estimate the efficiency by using graph theory.