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Use for phonon band structure/DOS, Gruneisen, and IR spectra analysis with pymatgen.phonon and phonopy-compatible outputs.
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Use when investigating why something happened and need to distinguish correlation from causation, identify root causes vs symptoms, test competing hypotheses, control for confounding variables, or design experiments to validate causal claims. Invoke when debugging systems, analyzing failures, researching health outcomes, evaluating policy impacts, or when user mentions root cause, causal chain, confounding, spurious correlation, or asks "why did this really happen?"
Use when comparing multiple named alternatives across several criteria, need transparent trade-off analysis, making group decisions requiring alignment, choosing between vendors/tools/strategies, stakeholders need to see decision rationale, balancing competing priorities (cost vs quality vs speed), user mentions "which option should we choose", "compare alternatives", "evaluate vendors", "trade-offs", or when decision needs to be defensible and data-driven.
Use when dealing with complex systems that need simplification, identifying bottlenecks or critical failure points, redesigning architecture or processes for better performance, breaking down problems that feel overwhelming, analyzing dependencies to understand ripple effects, user mentions "this is too complex", "where's the bottleneck", "how do we redesign this", "what are the key components", or when optimization requires understanding how parts interact.
Use when optimizing multi-factor systems with limited experimental budget, screening many variables to find the vital few, discovering interactions between parameters, mapping response surfaces for peak performance, validating robustness to noise factors, or when users mention factorial designs, A/B/n testing, parameter tuning, process optimization, or experimental efficiency.
Use when you have validated symmetry groups and need to design neural network architecture that respects those symmetries. Invoke when user mentions equivariant layers, G-CNN, e3nn, steerable networks, building symmetry into model, or needs architecture recommendations for specific symmetry groups. Provides architecture patterns and implementation guidance.
| name | pymatgen-phonon |
| description | Use for phonon band structure/DOS, Gruneisen, and IR spectra analysis with pymatgen.phonon and phonopy-compatible outputs. |
| metadata | {"short-description":"pymatgen phonon"} |
Pymatgen phonon tools analyze phonon band structures, DOS, Gruneisen parameters, and IR spectra, often from Phonopy outputs.
Ensure pymatgen and phonopy are installed in your Python environment:
pip install pymatgen phonopy
# or
conda install -c conda-forge pymatgen phonopy
Example usage pattern:
from pymatgen.phonon.bandstructure import PhononBandStructure
# your code here
Executable examples in the scripts/ directory:
2016-09-25-Plotting_phonon_bandstructure_and_dos.py - Phonon band structure and DOS plotting.Detailed reference material (load as needed):
references/phonon-workflows.md - Phonon workflows and examplesreferences/docs/ - Local API docs for pymatgen.phonon