xtb-mcp-server

MCP Tool

PhelanShao/xtb-mcp-server

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.

Install

$ npx loaditout add PhelanShao/xtb-mcp-server

Platform-specific configuration:

.claude/settings.json

{
  "mcpServers": {
    "xtb-mcp-server": {
      "command": "npx",
      "args": [
        "-y",
        "xtb-mcp-server"
      ]
    }
  }
}

Add the config above to .claude/settings.json under the mcpServers key.

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Last updated301 days ago

Security: B

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Risk Levelmedium

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Details

Sourcegithub-crawl

Last commit6/1/2025

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