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Machine-learning-accelerated simulations to enable automatic surface reconstruction - Nature Computational Science

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Machine-learning-accelerated simulations to enable automatic surface reconstruction - Nature Computational Science

Understanding material surfaces and interfaces is vital in applications such as catalysis or electronics. By combining energies from electronic structure with statistical mechanics, ab initio simulations can, in principle, predict the structure of material surfaces as a function of thermodynamic variables. However, accurate energy simulations are prohibitive when coupled to the vast phase space that must be statistically sampled.

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Machine-learning-accelerated simulations to enable automatic surface reconstruction - Nature Computational Science

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Machine-learning-accelerated simulations to enable automatic surface reconstruction - Nature Computational Science

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