About
=====

GDPy stands for **Generating Deep Potential with Python**, including
a set of tools and Python modules to automate the structure exploration 
and the model training for **machine learning interatomic potentials** (MLIPs). 
It is developed and maintained by `Jiayan Xu`_ under supervision of Prof. `P. Hu`_
at Queen's University Belfast.

.. _Jiayan Xu: https://scholar.google.com/citations?user=ue5SBQMAAAAJ&hl=en
.. _P. Hu: https://scholar.google.com/citations?user=GNuXfeQAAAAJ&hl=en

Features
--------

- A unified interface to various MLIPs.
- Versatile exploration algorithms to construct a general dataset.
- Automation workflows for dataset construction and MLIP training.

Overview
--------

.. |workflow| image:: ../../assets/workflow.png
    :width: 800

The modules are:

    |workflow|