Machine Learning Force Field Parameters from Ab Initio Data
作者： Ying Li , Hui Li , Frank C. Pickard , Badri Narayanan , Fatih G. Sen
关键词: Enthalpy of vaporization 、 Machine learning 、 Ab initio 、 Observable 、 Force field (chemistry) 、 Artificial intelligence 、 Chemistry 、 Training set 、 Atomic physics 、 Cluster (physics) 、 Offset (computer science) 、 Polarizability
摘要: … Connolly surface of a single isolated methanol molecule. The … As a control, to ascertain the validity of the ML/GA strategy, … , polarizabilities, and Thole damping factors of methanol. The …
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