Tutorials

Detailed examples

A collection of Jupyter notebooks, with examples and detailed instructions on how to run the code:

1. Manipulating a trajectory (download)

2. Setting and running a workflow (download)

3. Setting and computing descriptors (download)

4. More advanced applications (download)

Important

If you download the notebooks, be sure to download the content of the data folder from GitHub as well before executing them. The data folder should be placed in the same folder as the notebooks for the paths to remain correct.

Structural descriptors

An overview and a detailed presentation of the built-in structural descriptors:

• Overview

• Radial descriptor

• Tetrahedral descriptor

• Bond-angle descriptor

• Smoothed bond-angle descriptor

• Bond-orientational descriptor

• Smoothed bond-orientational descriptor

• Locally averaged bond-orientational descriptor

• Radial bond-orientational descriptor

• Compactness descriptor

• Coordination descriptor

You can also check out the API of the partycls.descriptors subpackage.