XTB MCP Server / XTB MCP 服务器

Name: XTB MCP Server / XTB MCP 服务器
Author: PhelanShao

@PhelanShao

About XTB MCP Server / XTB MCP 服务器

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 in

#xtb-mcp-server #quantum-chemistry #workflow-automation

Basic information

Config

Add this server to your MCP-compatible client using the configuration below.

{
  "mcpServers": {
    "xtb-mcp-server": {
      "command": "python",
      "args": [
        "run_tests.py"
      ]
    }
  }
}

Tools

No tools detected

We auto-extract tools from the README. The maintainer can list them under a ## Tools heading to populate this section.

Overview

What is XTB MCP Server?

The XTB MCP Server is a Model Context Protocol (MCP) server that provides tools for generating Extended Tight-Binding (XTB) quantum chemistry calculation input files. It integrates with AI assistants like Claude, Cursor, and Windsurf to automate quantum chemistry workflows.

How to use XTB MCP Server?

Clone the repository, install dependencies with pip install -r requirements.txt, and run tests with python run_tests.py. Configure the server in your MCP client (e.g., Claude Desktop, Cursor, or Windsurf) by adding a JSON entry pointing to the main.py script. Then invoke any of the ten available tools through your AI assistant.

Key features of XTB MCP Server

Complete XTB input generation for all major calculation types
Support for GFN0, GFN1, GFN2, and GFN-FF methods
Structure format conversion among XYZ, COORD, and Gaussian
Advanced sampling methods: metadynamics, pathfinder, normal mode following
Wavefunction analysis, population analysis, and spectroscopy
Multi-layer ONIOM QM/MM calculations

Use cases of XTB MCP Server

Generate complete XTB input packages for geometry optimization or frequency calculations
Convert a Gaussian input file to XYZ format for XTB calculations
Set up metadynamics simulations for conformational sampling of flexible molecules
Validate XTB input files and get detailed parameter explanations
Analyze molecular dynamics trajectories with built‑in tools

FAQ from XTB MCP Server

What runtime dependencies does XTB MCP Server require?

Python and the packages listed in requirements.txt. No external XTB installation is needed because the server only generates input files, not runs them.

How do I configure the server with my MCP client?

Add a JSON entry to your client’s MCP settings (e.g., claude_desktop_config.json) with "command": "python" and the path to main.py as an argument.