DScribe

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.

Note

Version 0.4.0 includes a fix to the layout of the SOAP feature vector. See issue #48 for more details. These changes break the backwards compatibility of the SOAP feature vectors. It is thus encouraged to start using version 0.4.0 or above if working with SOAP.

Capabilities at a Glance

DScribe currently includes the following descriptors:

• Coulomb matrix

• Sine matrix

• Ewald sum matrix

• Atom-centered Symmetry Functions (ACSF)

• Smooth Overlap of Atomic Positions (SOAP)

• Many-body Tensor Representation (MBTR)

• Local Many-body Tensor Representation (LMBTR)

Check the tutorials for more information.

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.