pymatgen-ext

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
# 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

1. Confirm API keys or endpoints.
2. Query and retrieve structures or metadata.
3. 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 patterns
• references/docs/pymatgen.ext.md - Local API docs