mcp-materials-project 0.2.0

MCP Server for Materials Project database - query material properties, crystal structures, and phase diagrams

Materials Project MCP Server

An MCP (Model Context Protocol) server that provides access to the Materials Project database for querying material properties, crystal structures, and phase diagrams.

Features

🔍 Available Tools

• fetch_full_material_data: Search materials by formula, elements, band gap, stability, and more
• get_structure_details: Get detailed crystal structure with lattice parameters and atomic positions
• search_materials_by_property: Search by specific property ranges (band gap, bulk modulus, density, etc.)
• get_phase_diagram_info: Get phase diagram entries and stability information for chemical systems
• compare_materials: Compare multiple materials side by side with key properties
• export_to_excel: Export material data to professionally formatted Excel files

Installation

From PyPI (Recommended)

pip install mcp-materials-project

From Source

git clone https://github.com/luffysolution-svg/mcp-materials-project.git
cd mcp-materials-project
pip install -r requirements.txt

Configuration

1. Get API Key

Get your free API key from Materials Project

2. Set Environment Variable

# Windows
set MP_API_KEY=your_api_key_here

# Linux/macOS
export MP_API_KEY=your_api_key_here

3. Configure MCP Client

Claude Code Configuration

Add to your ~/.claude/settings.json or project .mcp.json:

{
  "mcpServers": {
    "materials-project": {
      "command": "mcp-materials-project",
      "env": {
        "MP_API_KEY": "your_api_key_here"
      }
    }
  }
}

Or run directly:

claude mcp add materials-project -- mcp-materials-project

Claude Desktop Configuration

Add to your claude_desktop_config.json:

{
  "mcpServers": {
    "materials-project": {
      "command": "mcp-materials-project",
      "env": {
        "MP_API_KEY": "your_api_key_here"
      }
    }
  }
}

Usage Examples

Once configured, you can interact with the Materials Project database through natural language:

Search Materials

"Search for stable materials containing Li and O with band gap > 2 eV"
"Find all materials with silicon and oxygen"
"Show me magnetic materials in the Fe-O system"

Get Structure Details

"Get the crystal structure of mp-149 (Silicon)"
"What's the lattice parameters of mp-2534?"
"Show me the atomic positions in mp-22862"

Property-based Search

"Find materials with band gap between 1.5 and 3.0 eV"
"Search for materials with density > 5 g/cm³"
"Show materials with bulk modulus > 200 GPa"

Compare Materials

"Compare mp-149, mp-2534, and mp-22862"
"What are the differences between these silicon polymorphs: mp-149, mp-157"

Phase Diagrams

"Show me the phase diagram for the Li-Fe-O system"
"What are the stable phases in the Si-O chemical system?"

Export to Excel

"Export silicon materials to Excel"
"Export all stable materials with band gap > 2 eV to Excel file named 'semiconductors.xlsx'"
"Search for Fe-O magnetic materials and export to Excel"

Data Available

The server provides access to comprehensive material properties including:

• Thermodynamic: Formation energy, energy above hull, stability
• Electronic: Band gap, band structure, DOS
• Mechanical: Bulk modulus, shear modulus, elastic constants
• Magnetic: Magnetization, magnetic ordering
• Structural: Crystal structure, symmetry, lattice parameters
• Chemical: Composition, elements, formula

License

MIT License - see LICENSE file for details

Links

• PyPI: https://pypi.org/project/mcp-materials-project/
• GitHub: https://github.com/luffysolution-svg/mcp-materials-project
• Materials Project: https://materialsproject.org/