Official Resources
- Homepage: https://github.com/JaGeo/AtomicContributions
- Source Repository: https://github.com/JaGeo/AtomicContributions
- License: MIT License
Overview
AtomicContributions is a Python tool for visualizing atomic contributions to phonon modes. It analyzes phonon eigenvectors to determine which atoms contribute most to each vibrational mode, useful for understanding mode character.
Scientific domain: Phonon mode analysis, atomic contributions
Target user community: Researchers analyzing phonon mode character
Theoretical Methods
- Phonon eigenvector analysis
- Atomic contribution decomposition
- Mode character identification
- Participation ratio
- Site-projected analysis
Capabilities (CRITICAL)
- Atomic contribution to phonon modes
- Mode character visualization
- Phonopy integration
- Site-projected DOS
- Contribution plots
- Mode identification
Key Strengths
Mode Analysis:
- Identifies mode character
- Atomic contributions
- Visual representation
- Quantitative analysis
Phonopy Integration:
- Uses Phonopy output
- Familiar workflow
- Easy to use
- Well-documented
Inputs & Outputs
-
Input formats:
- Phonopy files
- band.yaml
- FORCE_SETS
-
Output data types:
- Contribution plots
- Mode analysis
- Atomic weights
Interfaces & Ecosystem
- Phonopy: Primary integration
- Python/matplotlib: Plotting
- pymatgen: Structure handling
Advanced Features
- Eigenvector decomposition: Atomic contribution analysis
- Site-projected DOS: Element-resolved phonon DOS
- Participation ratio: Mode localization analysis
- Phonopy integration: Direct use of Phonopy output
- Visualization: Publication-quality contribution plots
Performance Characteristics
- Post-processing tool: Fast
- Python-based implementation
- Minimal computational overhead
Computational Cost
- Phonopy calculation: External (dominant cost)
- AtomicContributions analysis: Fast (seconds)
- Overall: Negligible overhead
Best Practices
- Use converged Phonopy calculations with eigenvectors
- Validate mode assignments with known references
- Compare with experimental spectroscopy
- Use appropriate frequency ranges for analysis
Limitations & Known Constraints
- Phonopy-specific
- Analysis tool only
- Limited features
- Requires eigenvectors
Application Areas
- Mode character analysis
- Phonon assignment
- Spectroscopy interpretation
- Materials characterization
Verification & Sources
Primary sources:
- GitHub: https://github.com/JaGeo/AtomicContributions
Confidence: VERIFIED
Verification status: ✅ VERIFIED
- Source code: OPEN (GitHub, MIT)