XTB MCP Server / XTB MCP 服务器

@PhelanShao

代码仓库

基本信息

分类

其他

传输方式

stdio

作者

PhelanShao

关于 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 服务器配置

使用下面的配置,将此服务器添加到你的 MCP 客户端。

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

XTB MCP Server / XTB MCP 服务器工具

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工具是从 README 中自动提取的。维护者可以在 ## Tools 标题下列出工具,即可填充这部分内容。

概览

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

常见问题

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.

What file formats are supported for structure conversion?

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

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.

Is there any authentication or transport mechanism?

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

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