XTB MCP Server / XTB MCP 服务器

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Overview

The XTB MCP Server is a Model Context Protocol (MCP) server that provides comprehensive tools for generating Extended Tight-Binding (XTB) quantum chemistry calculation input files. This server integrates seamlessly with AI assistants like Claude, Cursor, and Windsurf to enable intelligent quantum chemistry workflow automation.

Key Features

• Complete XTB Input Generation: Support for all major calculation types (singlepoint, optimization, frequency, scan, MD)
• Multiple XTB Methods: GFN0, GFN1, GFN2, and GFN-FF force field support
• Structure Format Conversion: XYZ ↔ COORD ↔ Gaussian format handling
• Advanced Sampling Methods: Metadynamics, pathfinder, normal mode following
• Wavefunction Analysis: Orbital analysis, population analysis, spectroscopy
• ONIOM Calculations: Multi-layer QM/MM calculations
• Input Validation: Comprehensive validation with detailed error reporting
• Rich Documentation: Extensive parameter documentation and examples

Project Structure

xtb-mcp-server/
├── main.py                     # MCP server entry point
├── requirements.txt            # Python dependencies
├── DEPLOYMENT_GUIDE.md         # Deployment instructions
├── PROJECT_SUMMARY.md          # Project overview
├── run_tests.py               # Test runner
├── test_mcp_functionality.py  # MCP functionality tests
├── final_validation.py        # Final validation script
├── xtb_input_generator/       # Core generator module
│   ├── __init__.py
│   ├── generator.py           # Main XTB input generator
│   └── structure_utils.py     # Structure format utilities
├── resources/                 # Template and documentation resources
│   ├── templates/             # XTB input templates
│   │   ├── singlepoint.xtb_tpl
│   │   ├── optimization.xtb_tpl
│   │   ├── frequency.xtb_tpl
│   │   ├── scan.xtb_tpl
│   │   ├── md.xtb_tpl
│   │   ├── sampling/          # Enhanced sampling templates
│   │   ├── wavefunction/      # Wavefunction analysis templates
│   │   └── advanced/          # Advanced calculation templates
│   ├── parameters/            # Method parameter documentation
│   │   ├── gfn0.md
│   │   ├── gfn1.md
│   │   └── gfn2.md
│   ├── formats/               # Input format specifications
│   │   └── input_spec.md
│   └── help/                  # Help documentation
│       └── faq.md
└── tests/                     # Comprehensive test suite
    ├── test_generator.py      # Generator functionality tests
    ├── test_structure_utils.py # Structure utility tests
    └── test_mcp_server.py     # MCP server integration tests

Installation

1. Clone the repository:

   git clone <repository-url>
   cd xtb-mcp-server
   

2. Install dependencies:

   pip install -r requirements.txt
   

3. Run tests to verify installation:

   python run_tests.py
   

MCP Configuration

Claude Desktop

Add to your Claude Desktop configuration file (claude_desktop_config.json):

{
  "mcpServers": {
    "xtb-mcp-server": {
      "command": "python",
      "args": ["path/to/xtb-mcp-server/main.py"],
      "env": {}
    }
  }
}

Cursor

Add to your Cursor MCP configuration:

{
  "mcpServers": {
    "xtb-mcp-server": {
      "command": "python",
      "args": ["path/to/xtb-mcp-server/main.py"]
    }
  }
}

Windsurf

Configure in Windsurf settings:

{
  "mcp": {
    "servers": {
      "xtb-mcp-server": {
        "command": "python",
        "args": ["path/to/xtb-mcp-server/main.py"]
      }
    }
  }
}

Usage Examples

Example 1: Basic Geometry Optimization

User: "Generate XTB input files for water molecule geometry optimization using GFN2 method"

AI Assistant Response:

I'll generate XTB input files for water molecule geometry optimization using the GFN2 method.

[Uses generate_xtb_input_package tool]

... [View full README on GitHub](https://github.com/PhelanShao/xtb-mcp-server#readme)