https://github.com/bobleesj/structure-analyzer-featurizer
Generates geometric features of interatomic distances, atomic environment information, and coordination numbers.
Science Score: 39.0%
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○CITATION.cff file
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✓codemeta.json file
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✓.zenodo.json file
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✓DOI references
Found 4 DOI reference(s) in README -
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○Scientific vocabulary similarity
Low similarity (7.4%) to scientific vocabulary
Repository
Generates geometric features of interatomic distances, atomic environment information, and coordination numbers.
Basic Info
- Host: GitHub
- Owner: bobleesj
- License: bsd-3-clause
- Language: Python
- Default Branch: main
- Homepage: https://bobleesj.github.io/structure-analyzer-featurizer/
- Size: 7.01 MB
Statistics
- Stars: 3
- Watchers: 1
- Forks: 3
- Open Issues: 6
- Releases: 0
Metadata Files
README.md
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
.ciffiles. - 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.
Owner
- Name: Sangjoon Bob Lee
- Login: bobleesj
- Kind: user
- Location: New York, NY
- Company: Columbia University
- Website: boblee.io
- Repositories: 2
- Profile: https://github.com/bobleesj
1st-Year MS Materials Science and Engineering at Columbia Engineering, Department of Applied Physics and Applied Mathematics
GitHub Events
Total
- Create event: 17
- Release event: 2
- Issues event: 65
- Watch event: 3
- Delete event: 10
- Member event: 1
- Issue comment event: 43
- Push event: 31
- Pull request event: 20
- Pull request review event: 1
- Pull request review comment event: 2
- Fork event: 3
Last Year
- Create event: 17
- Release event: 2
- Issues event: 65
- Watch event: 3
- Delete event: 10
- Member event: 1
- Issue comment event: 43
- Push event: 31
- Pull request event: 20
- Pull request review event: 1
- Pull request review comment event: 2
- Fork event: 3
Packages
- Total packages: 1
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Total downloads:
- pypi 15 last-month
- Total dependent packages: 0
- Total dependent repositories: 0
- Total versions: 2
- Total maintainers: 1
pypi.org: structure-analyzer-featurizer
Python package to generate geometric features of interatomic distances, atomic environment information, and coordination numbers from a folder containing .cif files.
- Homepage: https://github.com/bobleesj/structure-analyzer-featurizer/
- Documentation: https://structure-analyzer-featurizer.readthedocs.io/
- License: BSD License
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Latest release: 0.0.1
published about 1 year ago
Rankings
Maintainers (1)
Dependencies
- cifkit *
- click *
- gemmi *
- matplotlib *
- numpy *
- openpyxl *
- pandas *
- pyvista *
- scipy *