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.
Overview
What is XTB MCP Server?
The XTB MCP Server is a Model Context Protocol (MCP) server designed to generate Extended Tight-Binding (XTB) quantum chemistry calculation input files, facilitating intelligent workflow automation in quantum chemistry.
How to use XTB MCP Server?
To use the XTB MCP Server, clone the repository, install the required dependencies, and configure it with AI assistants like Claude, Cursor, or Windsurf to automate quantum chemistry tasks.
Key features of XTB MCP Server?
- Complete XTB input generation for various calculation types (singlepoint, optimization, frequency, scan, MD)
- Support for multiple XTB methods (GFN0, GFN1, GFN2, GFN-FF)
- Structure format conversion (XYZ, COORD, Gaussian)
- Advanced sampling methods (metadynamics, pathfinder)
- Wavefunction analysis and ONIOM calculations
- Comprehensive input validation and rich documentation
Use cases of XTB MCP Server?
- Generating input files for geometry optimization of molecules.
- Setting up frequency calculations for molecular systems in solvents.
- Configuring enhanced sampling simulations for conformational analysis.
- Converting molecular structure formats for compatibility with XTB calculations.
FAQ from XTB MCP Server?
- Can XTB MCP Server handle all types of quantum chemistry calculations?
Yes, it supports a wide range of calculation types including optimization, frequency, and molecular dynamics.
- Is there documentation available for using the server?
Yes, extensive documentation and examples are provided in the resources folder.
- How can I contribute to the project?
Contributions are welcome! You can submit pull requests or create issues for suggestions.