MLRNet: Combining the Physics-Motivated Potential Models with Neural Networks for Intermolecular Potential Energy Surface Construction.
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DOI: 10.1021/acs.jctc.2c01049
Abstract: A physics-based machine learning model called MLRNet has been developed to construct the high-accuracy two-body intermolecular potential energy surface (IPES). The outputs of the neural network are integrated into the physically realistic Morse/long-range (MLR) function,… read more here.
Keywords: physics; potential energy; intermolecular potential; mlrnet ... See more keywords