Neural Networks Reveal the Impact of the Vibrational Dynamics in the Prediction of the Long-Time Mobility of Molecular Glassformers.
Journal:
International journal of molecular sciences
PMID:
36012585
Abstract
Two neural networks (NN) are designed to predict the particle mobility of a molecular glassformer in a wide time window ranging from vibrational dynamics to structural relaxation. Both NNs are trained by information concerning the local structure of the environment surrounding a given particle. The only difference in the learning procedure is the inclusion (NN ) or not (NN ) of the information provided by the fast, vibrational dynamics and quantified by the local Debye-Waller factor. It is found that, for a given temperature, the prediction provided by the NN is more accurate, a finding which is tentatively ascribed to better account of the bond reorientation. Both NNs are found to exhibit impressive and rather comparable performance to predict the four-point susceptibility χ4(t) at τα, a measure of the dynamic heterogeneity of the system.