XTB
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, Cur
What is XTB?
XTB is a Model Context Protocol (MCP) server that allows AI assistants like Claude, Cursor, and VS Code to 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 ...
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, Cur
This server falls under the Data Science & ML category on MCPgee, the world's largest MCP server directory with 33,000+ servers.
Features
- The XTB MCP Server is a Model Context Protocol (MCP) server
Use Cases
Maintainer
Works with
Installation
Manual Installation
npx xtbConfiguration
Configuration Details
claude_desktop_config.json
Performance
Response Metrics
Resource Usage
How to Set Up and Use XTB
The XTB MCP Server integrates Extended Tight-Binding (xTB) quantum chemistry workflows into AI assistants like Claude and Cursor, allowing researchers to generate calculation input files, convert molecular structure formats, set up enhanced sampling configurations, and prepare spectroscopy and molecular dynamics inputs through natural language. It supports a wide range of xTB calculation types including GFN2 geometry optimizations, ONIOM multi-layer calculations, metadynamics, and wavefunction analysis setup. Computational chemists and materials scientists can use this server to accelerate quantum chemistry workflows without manually editing complex input file formats.
Prerequisites
- Python 3.8+ installed
- pip package manager available
- xTB software installed separately on your system (from grimme-lab)
- An MCP client such as Claude Desktop, Cursor, or Windsurf
Clone the repository
Clone the xtb-mcp-server repository from GitHub to your local machine.
git clone https://github.com/PhelanShao/xtb-mcp-server
cd xtb-mcp-serverInstall Python dependencies
Install the required packages listed in the requirements file.
pip install -r requirements.txtVerify installation
Run the test suite to confirm that all components are working correctly before configuring your AI assistant.
python run_tests.pyConfigure your MCP client
Add the XTB MCP server to your Claude Desktop, Cursor, or Windsurf configuration file, pointing to the main.py script in the cloned directory.
{
"mcpServers": {
"xtb": {
"command": "python",
"args": ["/path/to/xtb-mcp-server/main.py"]
}
}
}Restart your MCP client
Close and reopen your AI assistant to load the XTB server. The quantum chemistry tools will then be available in your conversations.
XTB Examples
Client configuration
Claude Desktop configuration for the XTB MCP server using a local Python script.
{
"mcpServers": {
"xtb": {
"command": "python",
"args": ["/path/to/xtb-mcp-server/main.py"],
"env": {}
}
}
}Prompts to try
Example prompts for generating XTB input files and configuring quantum chemistry calculations.
- "Generate XTB input files for water molecule geometry optimization using the GFN2 method"
- "Convert this XYZ structure to Gaussian format for an xTB single-point calculation"
- "Set up a metadynamics simulation for ethanol with GFN2-xTB"
- "Prepare an ONIOM input for a protein active site calculation"Troubleshooting XTB
Tests fail during python run_tests.py with import errors
Ensure all dependencies from requirements.txt were installed successfully in the same Python environment. Run 'pip install -r requirements.txt' again and check for any error messages during installation.
Generated input files are not recognized by xTB
Verify that the xTB software itself is installed and accessible in your PATH. The MCP server generates input files but does not execute xTB — you need to run xTB separately on the generated files.
Frequently Asked Questions about XTB
What is XTB?
XTB is a Model Context Protocol (MCP) server that 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, cur It connects AI assistants to external tools and data sources through a standardized interface.
How do I install XTB?
Follow the installation instructions on the XTB GitHub repository. Clone the repo, install dependencies, and add the server config to your AI client.
Which AI clients work with XTB?
XTB works with all major MCP-compatible AI clients including Claude Desktop, Claude Code, Cursor, VS Code (GitHub Copilot), Windsurf, and Cline.
Is XTB free to use?
Yes, XTB is open source and available under the MIT license. You can use it freely in both personal and commercial projects.
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Set Up XTB in Your Editor
Choose your AI client for step-by-step setup instructions.
Quick Config Preview
Add this to your claude_desktop_config.json or .cursor/mcp.json
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