pyiron_grain_boundary_segregation_energies

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pyiron segregation energy energy example

Version: v0.01_alpha1

Author(s): Han Mai <h.mai@mpie.de>

workflow LAMMPS molecular dynamics
...

Evaluate segregation energies using empirical potentials and compare with DFT

Source:
https://github.com/materialdigital/pyiron_grain_boundary_segregation_energies

README.md

pyiron segregation energy workflow

This is an example repository of how you can use pyiron to run LAMMPS calculations to evaluate grain boundary segregation energies, and plot a comparison with DFT.