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.

Features

  • A unified interface to various MLIPs.

  • Versatile exploration algorithms to construct a general dataset.

  • Automation workflows for dataset construction and MLIP training.

Overview

The modules are:

workflow