mcp-materials-project 0.3.3

MCP Server for Materials Project database - query material properties, crystal structures, and phase diagrams with horizontal comparison Excel export

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.

Also includes Claude Code Skills for direct terminal access via slash commands!

🎯 Two Ways to Use

1. MCP Server (for Claude Desktop/Code)

Use as an MCP server for natural language queries through Claude

2. Skills (for Claude Code CLI)

Use as slash commands (/materials-search, /materials-export, /materials-compare) directly in your terminal

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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
  • NEW: Supports horizontal comparison format for multiple materials
  • Automatically uses comparison format when exporting 2+ materials with comma-separated IDs

📊 Excel Export Formats

MCP Server: Horizontal Comparison Format (Always)

• Layout: Properties as rows, materials as columns
• Best for: Side-by-side comparison and detailed analysis
• Includes: 30+ key properties (band gap, stability, elasticity, magnetism, dielectric, surface properties, etc.)
• Works for: Single material or multiple materials

Skills Scripts: Dual Format

• Horizontal Comparison: Triggered by comma-separated material IDs (e.g., --material-ids mp-149,mp-390)
• Vertical List: Triggered by single material ID or search criteria
• Includes: 14 basic properties only

📋 Data Comparison: MCP Server vs Skills Scripts

Feature	MCP Server	Skills Scripts
Data Fields	60+ comprehensive fields	14 basic fields
Excel Format	Horizontal comparison (always)	Horizontal comparison + Vertical list
Use Case	Deep research, full analysis	Quick queries, simple comparisons
Properties Included	All thermodynamic, electronic, mechanical, magnetic, dielectric, surface properties + structure details	Basic properties only (ID, formula, band gap, stability, density, symmetry)
File Size	Larger (complete data)	Smaller (essential data)
Performance	Slower (more data)	Faster (less data)

Recommendation:

• Use Skills scripts for quick screening and simple comparisons
• Use MCP server for comprehensive research and detailed analysis
• Combine both: Screen with Skills, then get full data with MCP server

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"
"Export and compare mp-149, mp-390, and mp-672 to Excel"
"Compare these materials in Excel: mp-2534, mp-22862"

Note: MCP server always uses horizontal comparison format (properties as rows, materials as columns) for optimal side-by-side analysis.

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

🎮 Using Skills (Claude Code CLI)

For direct terminal access with slash commands, see the Skills README.

Quick Start

# Install dependencies
pip install mp-api pandas openpyxl

# Set API key
export MP_API_KEY=your_api_key_here

# Copy skills configuration
cp skills/skills.json .claude/skills.json

# Use in Claude Code
/materials-search --formula Si
/materials-export --band-gap-min 1.0 --band-gap-max 3.0 --stable
/materials-compare mp-149 mp-2534

Available Skills:

• /materials-search - Search materials database
• /materials-export - Export to Excel
• /materials-compare - Compare materials

See skills/README.md for detailed documentation.

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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/