Molecular Simulation with Machine Learning

On-line workshop, July 13-14, 2020

Welcome to the repository of the workshop! Here you will find the instructions for the tutorials and other useful material. For now the tutorial is consist of two parts, and be given in two days.

1. The first part gives an introduction of DP-GEN, a systematic way to generate a Deep Potential model.
2. The second part is an example of using Deep Potential to do enhanced sampling calculation and improve the model at the same time.

You can check corresponding folders for more detailed instructions.

Before starting, please clone this repository using:

git clone https://github.com/CSIprinceton/workshop-july-2020.git

Acknowledgements

We would like to thank Irene Kopaliani for kindly setting up the virtual machines for our hands-on workshop. We would also like to thank the CSI postdocs Amartya Bose, Pablo Piaggi, Thomas Gartner III and Zachary Goldsmith for testing and improving both tutorials.