An open-source alternative to proprietary molecular modeling software for hydrate analysis. It utilizes a DFS-based ring-cup-cage algorithm to identify clathrate structures from .xyz files.
Tech Stack
Jupyter NotebookChemistry & Materials
Why CHEE-494-hydrate-cage-research-project?
• Automated cage identification
• Fully documented implementation
• Extensible Python codebase
Limitations
• Requires Python knowledge
• Limited to .xyz structures
• Research-specific scope
12/1/2025
Last Update
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Forks
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Issues
Unknown
License
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