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Molecular Dynamics Simulations with Neural Network Force Fields

Authors: J. Wolff

Ref.: Bachelor thesis, Martin-Luther University of Halle-Wittenberg (2018)

Abstract: In this thesis, the method of using force fields constructed by neural networks will be described and explained. As an application a gold structure was melted. The molecular dynamics simulations were performed with the Python ASE module by calculating the forces with the ANN calculator. The training of the neural network and the construction of the data set is described in. For the corresponding DFT calculations VASP was used.

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