Recurrent Neural Network-based Model for Accelerated Trajectory Analysis in AIMD Simulations

23 Sep 2019Mohammad Javad EslamibidgoliMehrdad MokhtariMichael H. Eikerling

The presented work demonstrates the training of recurrent neural networks (RNNs) from distributions of atom coordinates in solid state structures that were obtained using ab initio molecular dynamics (AIMD) simulations. AIMD simulations on solid state structures are treated as a multi-variate time-series problem... (read more)

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