Hongyu-yu/pymatgen-symmetry
skills/pymatgen-symmetry/SKILL.md
Use for symmetry analysis, space group determination, standardization, and k-path generation using pymatgen.symmetry.
$ install --global
skillsauthnpx skillsauth add Hongyu-yu/matsci-ai-skills pymatgen-symmetryInstall this skill globally with one command. Works with Claude Code, Cursor, and Windsurf.
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SKILL.md
- name:
- pymatgen-symmetry
- description:
- Use for symmetry analysis, space group determination, standardization, and k-path generation using pymatgen.symmetry.
- short-description:
- pymatgen symmetry
Pymatgen Symmetry
Overview
Pymatgen symmetry tools determine space groups, symmetry operations, standardized cells, and k-paths for band structure calculations.
Required Python Environment
Ensure pymatgen is installed in your Python environment:
pip install pymatgen
# or
conda install -c conda-forge pymatgen
Example usage pattern:
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
# your code here
When to Use This Skill
- Determine space group, symmetry operations, or standardized cells
- Generate high-symmetry k-paths for band structures
Core Capabilities
1. Space Group Analysis
SpacegroupAnalyzerfor symmetry and conventional cells
2. Symmetry Operations
- Symmetry operations and point group analysis
3. K-Path Generation
- High-symmetry k-paths for electronic structure
Quick Workflow
- Load the structure.
- Run
SpacegroupAnalyzeror k-path tools. - Export standardized structures or k-path data.
Resources
scripts/
Executable examples in the scripts/ directory:
2021-08-26-Magnetic_Structure_Generation_as_Input_for_Initial_DFT_Calculations.py- Magnetic structure generation for DFT inputs.
references/
Detailed reference material (load as needed):
references/symmetry-tools.md- Symmetry workflows and examplesreferences/docs/- Local API docs forpymatgen.symmetry
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