Dokumente Fakultät für Chemie (inkl. GAUSS) nach Gutachter "Mata, Ricardo, Dr."
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A Fragment-Based Construction of a Neural Network Potential for Metal-Organic Frameworks
(2023-02-24)In recent years, many types of machine learning potentials (MLPs) have been developed, which are used to represent the high-dimensional potential-energy surface (PES) of a chemical system with similar accuracy as electronic ...