Hongyu-yu/pymatgen-ext
skills/pymatgen-ext/SKILL.md
Use for external data access via pymatgen.ext: Materials Project (MPRester), OPTIMADE endpoints, and COD lookups.
$ install --global
skillsauthnpx skillsauth add Hongyu-yu/matsci-ai-skills pymatgen-extInstall this skill globally with one command. Works with Claude Code, Cursor, and Windsurf.
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SKILL.md
- name:
- pymatgen-ext
- description:
- Use for external data access via pymatgen.ext: Materials Project (MPRester), OPTIMADE endpoints, and COD lookups.
- short-description:
- pymatgen external data
Pymatgen External Data
Overview
Pymatgen external data helpers provide access to Materials Project, OPTIMADE endpoints, and COD structures.
Required Python Environment
Ensure pymatgen is installed in your Python environment:
pip install pymatgen mp-api
# or
conda install -c conda-forge pymatgen mp-api
Example usage pattern:
from mp_api.client import MPRester
# your code here
When to Use This Skill
- Query Materials Project or other OPTIMADE databases
- Fetch structures or metadata from COD
Core Capabilities
1. Materials Project
- Search summaries and retrieve structures
2. OPTIMADE
- Query OPTIMADE-compatible endpoints
3. COD
- Fetch structures by COD ID
Quick Workflow
- Confirm API keys or endpoints.
- Query and retrieve structures or metadata.
- Convert to
Structureand export as needed.
Resources
scripts/
Executable examples in the scripts/ directory:
2013-01-01-Calculating_Reaction_Energies_with_the_Materials_API.py- Reaction energies using Materials Project data.2013-01-01-Plotting_and_Analyzing_a_Phase_Diagram_using_the_Materials_API.py- Phase diagram plotting and analysis with MP data.2017-03-02-Getting_data_from_Materials_Project.py- Querying Materials Project for structures and data.2018-09-25-Structure_Prediction_using_Pymatgen_and_the_Materials_API.py- Structure prediction with Materials Project data.
Note: These scripts require Materials Project API access; set your API key before running.
references/
Detailed reference material (load as needed):
references/external-data.md- External data access patternsreferences/docs/pymatgen.ext.md- Local API docs
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