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Schematic of prediction of IPs and EAs in nonmetallic solids by theoretical calculations and machine learning. The theoretical calculations from first principles typically use a combination of surface and bulk models to evaluate the energy difference between the vacuum level and the VBM (IP) or CBM (EA). Our ANN predicts the IPs and EAs of relaxed surfaces by simply inputting the information on the bulk crystal structure and the surface index and termination plane.
