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pyiron segregation energy energy example

Version: v0.01_alpha1

Author(s): Han Mai <>

workflow LAMMPS molecular dynamics

Evaluate segregation energies using empirical potentials and compare with DFT


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.