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mlp-train documentation
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.. toctree::
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   :caption: Documentation

   dev/installation
   dev/contributing
   references/index

.. toctree::
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   :caption: Examples

   examples/data_preparation
   examples/example_solvation
   examples/metadynamics


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   :caption: Tutorials

   tutorials/downhill_sampling

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   :caption: Citation


*mlp-train* is Python package for training machine learning based interatomic potential (MLIP) developed by Duarte group at the University of Oxford. It performs active learning (AL) loop to generate training data set, followed by training of selected MLIP.

.. image:: images/dev/AL_scheme.png
  :align: center
  :width: 400
  :alt: Figure of summary of active learning cycle

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   This documentation is under development. Stay tuned for more functionalities!