Predicting the adsorption structure of molecules has long been a challenging topic given the coupled complexity of surface binding sites and molecule flexibility. Here, we develop AIMAP, an Artificial Intelligence Driven Molecule Adsorption Prediction tool, to achieve the general-purpose end-to-end prediction of molecule adsorption structures. AIMAP features efficient exploration of the global potential energy surface of the adsorption system based on global neural network (G-NN) potential, by rapidly screening qualified adsorption patterns and fine searching using stochastic surface walking (SSW) global optimization. We demonstrate the AIMAP efficiency in constructing the Cu-HCNO6 adsorption database, encompassing 1 182 351 distinct adsorption configurations of 9592 molecules on three copper surfaces. AIMAP is then utilized to identify the best adsorption structure for 18 amino acids (AAs) on achiral Cu surfaces and the chiral Cu(3,1,17)S surface. We find that AAs chemisorb on copper surfaces in their highest deprotonated state, through both the carboxylate-amino skeleton and side groups. The chiral recognition is identified for the D-preference of Asp, Glu, and Tyr, and L-preference for His. The physical origin for the enantiospecific adsorption is thus rationalized, pointing to the critical role of the competitive adsorption between functional side groups and the carboxylate-amino skeleton at surface low-coordination sites.
This article is Open Access
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