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XTB MCP Server / XTB MCP 服务器

@PhelanShao

Repository

Basic information

Category

Other

Transports

stdio

Author

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

XTB MCP Server / XTB MCP 服务器 config

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

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

XTB MCP Server / XTB MCP 服务器 tools

Tool list not available yet

This listing does not currently have a tool list to display. This does not mean the server has no tools; check its documentation for supported capabilities.

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

Frequently asked questions

1

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.

2

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.

3

What file formats are supported for structure conversion?

XYZ, COORD, and Gaussian input formats are supported for conversion.

4

Does the server run XTB calculations directly?

No. It only generates the input files and control scripts; the user must run the actual XTB calculation separately.

5

Is there any authentication or transport mechanism?

No authentication or special transport is mentioned; the server communicates via the standard MCP protocol using stdio.

Comments

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