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Our results pave the way for designing a general strategy for training such neural-network models for accurate prediction.Molecular scattering at solid surfaces has been a sensitive probe of the molecule-surface interaction. Existing theoretical studies have primarily focused on diatomic molecules scattering from metal surfaces. Here, we investigate the vibrational state-to-state scattering dynamics of H2O/HOD from Cu(111) by a fully coupled six-dimensional quantum dynamical model based on a first-principles determined potential energy sur
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