pyiron_free_surface_energies

Main Page

pyiron FS energy example

Version: v0.0.2

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

workflow LAMMPS molecular dynamics
...

Find the empirical potential best suited for a FS study using FS energy as the benchmark

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

README.md

pyiron LAMMPS job

This is an example repository of how you can exploit pyiron to run calculations to validate a potential over the GB energy quantity.