| name | pymatgen-ext |
| description | Use for external data access via pymatgen.ext: Materials Project (MPRester), OPTIMADE endpoints, and COD lookups. |
| metadata | {"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
conda install -c conda-forge pymatgen mp-api
Example usage pattern:
from mp_api.client import MPRester
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
Structure and 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
