Fig.1-37

Fig.1-37  Schematic representation of machine learning molecular dynamics

By performing a large number of FP calculations for various structures (solid, water, surface, etc.) with small system size, the FP data set (about 70000 structures) is created, and a predictive model reproducing the energy and forces of the FP data is constructed using machine learning. Molecular dynamics based on this predictive model enables us to conduct a high accuracy large-scale simulation.

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