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.
Capabilities at a Glance
DScribe currently includes the following descriptors:
Descriptor name |
Features |
Derivatives |
|---|---|---|
✓ |
✓ |
|
✓ |
||
✓ |
||
✓ |
||
✓ |
✓ |
|
✓ |
||
✓ |
||
✓ |
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.