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Examples
====================

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

Basic Examples
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Here are some simple example scripts available on GitHub:

- **Silicon Vacancy Relaxation:** `Si_vacancy_relax <https://github.com/kermodegroup/ML-MIX/tree/main/simple_examples/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 <https://github.com/kermodegroup/ML-MIX/tree/main/simple_examples/Fe_dumbbell_MD>`_  
  *LAMMPS input scripts for the all-expensive and ML/ML MD of an Fe dumbbell interstitial.*

Advanced Examples
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- **Si Vacancy Migration NEB:** `Si_vacancy_NEB <https://github.com/kermodegroup/ML-MIX/tree/main/case_studies/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 <https://github.com/kermodegroup/ML-MIX/tree/main/case_studies/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.