Examples

This section provides links to example input scripts demonstrating how to use this package.

Basic Examples

Here are some simple example scripts available on GitHub:

• Silicon Vacancy Relaxation: Si_vacancy_relax LAMMPS input scripts for the all-expensive and ML/ML relaxation of a Si vacancy.

• Fe Dumbbell Interstital MD: Fe_dumbbell_MD LAMMPS input scripts for the all-expensive and ML/ML MD of an Fe dumbbell interstitial.

Advanced Examples

• Si Vacancy Migration NEB: Si_vacancy_NEB LAMMPS-python investigation of energy barrier for migration of an Si vacancy via nudged-elastic-band method.

• He diffusion through W: He_diffusion_in_W LAMMPS-python MD simulation of He diffusion through W.

How to Run the Examples

The instructions to run the examples can be found in the README files present in the simple_examples/ and case_studies/ directories.