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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.

Go Deeper

You can find more details in our open-access article: DScribe: Library of descriptors for machine learning in materials science

Documentation for the source code can be found here. The full source code with examples and regression tests can be explored at github.