mlp-train tutorial for EuChemS Chemical Biology School (1st EuChemS ChemBioLife School)

This repository contains material used for mlp-train tutorial presented at EuChemS Chemical Biology School in July 2025.

The examples here includes files for training MLIP:

• $[Mg(H_2O)_6]^{2+}$ complex (Example 1),
• Diels Alder reaction in gas phase using donwhill sampling (Example 2)
• Diels Alder reaction in gas phase using metadynamics (Example 3).

The detailed instructions for the tutorial and more examples can be found in MLIP_tutorial.pdf file.

mlp-train package can be cloned from Duarte group Github: https://github.com/duartegroup/mlp-train

Documentation of mlp-train package is available https://mlp-train.readthedocs.io/en/latest/index.html