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Published April 27, 2020 | Version v1
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Pure Magnesium DFT calculations for interatomic potential fitting

  • 1. Laboratory for Multiscale Mechanics Modeling, Institute of Mechanical Engineering, École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Vaud, Switzerland

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Description

This dataset provides DFT (density functional theory as implemented in VASP, Vienna Ab Initio Simulation Package) calculations for pure Magnesium. It was designed by Binglun Yin, Markus Stricker and William A. Curtin for fitting a neural network potential with Behler-Parrinello symmetry functions. Binglun Yin carried out the calculation.

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References

Journal reference
M. Stricker, E. Mak, B. Yin, W.A. Curtin, in preparation (2020)