xtb-mcp-server
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The XTB MCP Server is a specialized server designed to facilitate the generation of input files for Extended Tight-Binding (XTB) quantum chemistry calculations.
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. It supports a wide range of calculation types, including singlepoint, optimization, frequency, scan, and molecular dynamics. The server also offers advanced sampling methods such as metadynamics and pathfinder, along with wavefunction analysis capabilities. With its robust input validation and rich documentation, the XTB MCP Server ensures accurate and efficient quantum chemistry computations.
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
Tools
generate_xtb_input_package
Generate complete XTB input file packages
convert_structure_file_format
Convert between molecular structure formats
validate_xtb_input_files
Validate XTB input file syntax and parameters
generate_xcontrol_file
Generate XTB control files with specific settings
explain_xtb_parameters
Get detailed explanations of XTB parameters