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