Materials Project MCP

A fastmcp-based tool for writing prompts against data in the Materials Project database.

Installation

You can install the package from source:

pip install -e .

Or using uv:

uv pip install -e .

Related MCP server: WolframAlpha LLM MCP Server

Usage

You can use the CLI:

mp-mcp

Or import in your Python code:

from materials_project_mcp.main import create_mcp mcp = create_mcp() mcp.run()

API Key Setup

The Materials Project API requires an API key. You can set up your API key in several ways:

Pass it directly to the MPRester:
from mp_api.client import MPRester with MPRester("your_api_key_here") as mpr: # do stuff with mpr
Set it as an environment variable:
export MP_API_KEY="your_api_key_here"

Example

Here's a simple example that demonstrates how to use the MCP tools directly:

import os import json from materials_project_mcp.tools import ( get_materials_with_elements, get_material_details, find_materials_by_formula ) # Set your API key os.environ["MP_API_KEY"] = "your_api_key_here" # Or load it from a file # with open("~/materials_project_api.key", "r") as f: # os.environ["MP_API_KEY"] = f.read().strip() # Function to print JSON data in a readable format def print_json(data): print(json.dumps(data, indent=2)) # Find materials containing Fe and O print("\n=== Finding materials containing Fe and O ===") materials = get_materials_with_elements( elements=["Fe", "O"], max_records=3 ) print_json(materials) # Get details for a specific material if materials: material_id = materials[0]["material_id"] print(f"\n=== Getting details for material {material_id} ===") details = get_material_details(material_id) print_json(details) # Find materials with a specific formula print("\n=== Finding materials with formula Fe2O3 ===") formula_materials = find_materials_by_formula( formula="Fe2O3", max_records=3 ) print_json(formula_materials)

Development

Local Setup

# Clone the repository git clone https://github.com/justaddcoffee/materials-project-mcp.git cd materials-project-mcp # Install development dependencies uv pip install -e ".[dev]"