DScribe is a Python package for transforming atomic structures into fixed-size numerical fingerprints. These fingerprints are often called “descriptors” and they can be used in various tasks, including machine learning, visualization, similarity analysis, etc. To get started you can check the basic tutorial.
Python 3.8 is supported starting from version 0.3.5.
Creating SOAP output for large systems has has been greatly improved starting in version 0.3.2. Updating is recommended if working with larger systems.
Capabilities at a Glance¶
DScribe currently includes the following descriptors:
Check the tutorials for more information.
You can find more details in our open-access article: DScribe: Library of descriptors for machine learning in materials science