Structure Analyzer Featurizer (SAF)

Structure Analyzer/Featurizer (SAF) is a Python package to generate geometric features of interatomic distances, atomic environment information, and coordination numbers from a folder containing .cif files.

Features:

• Generate hundreds of numerical structural features for binary, ternary, and quaternary .cif files.
• No coding required - command-line interactive app provided.
• Process hundreds to tens of thousands of .cif files.

Publications

If you use SAF in your scientific publication, please cite the following paper describing SAF:

Digital Discovery, https://doi.org/10.1039/D4DD00332B

as well as the cifkit which is the engine of SAF for coordination environment analysis:

Journal of Open Source Software, https://doi.org/10.21105/joss.07205

Getting started

To learn more, please read the official documentation at https://bobleesj.github.io/structure-analyzer-featurizer.

Acknowledgements

SAF is built and maintained with scikit-package.