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Add MLIP Tutorial #4982

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22 changes: 22 additions & 0 deletions doc/tutorials/mlip/NotesForTutor.md
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# Machine-learned interatomic potential

## Physics learning goals

* Short introduction to how machine-learned inter-atomic potentials (MLPs) work.
* Visualisation of dissociation of Sulfuric acid in water.
* Ground state calculations of small molecules MLPs
* Learn about the shortcomings of the lack of interpretability of MLPs.

After the tutorial, students should be able to:

* Explain how MLP derived results can be hard to explain, e.g., is the dissociation real or an artifact.
* Understand how to use the ESPResSo engine with MLPs.
* Perform ground state calculations and small quantum mechanically accurate simulations.

## ESPResSo learning goals

* Interfacing ESPResSo with an MLP.
* Interfacing ESPResSo with ASE.
* Performing geometry minimisation.
* Creating and filling simulation boxes.
* Setting thermostats and running MD.
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