# XTB MCP Server

> Use this tool when you need to automate quantum chemistry calculations and workflows, generating Extended Tight-Binding (XTB) input files for molecular simulations. It solves problems related to manual input file creation, streamlining the process for AI-driven research and development. The XTB MCP Server takes molecular structures as input and outputs formatted XTB input files, ideal for use in computational chemistry and materials science applications.

Canonical page: https://skillsregistry.net/skills/phelanshao-xtb-mcp-server  
JSON: https://api.skillsregistry.net/v1/skills/phelanshao-xtb-mcp-server

## Description

An MCP server that provides tools for generating Extended Tight-Binding (XTB) quantum chemistry input files, enabling AI assistants to automate quantum chemistry calculations and workflows.

## Trust

- **Trust score (0–1):** 0.69
- **Verification tier:** scanned
- **Last scanned:** 2026-09-01

## Facts

- **Version:** 1.0.0
- **Skill type:** atomic
- **Execution layer:** mcp-remote
- **Runtime environment:** api
- **Category:** file-system
- **Updated:** 2026-09-01

## Source

- **Source listing:** [Glama](https://glama.ai/mcp/servers/mnbi90e265)
- **Repository:** <https://github.com/PhelanShao/xtb-mcp-server>

## Use it

Resolve this record through the SkillsRegistry MCP server (no auth, read-only):

```
claude mcp add --transport http --scope user skillsregistry https://api.skillsregistry.net/mcp
```

```json
{
  "jsonrpc": "2.0",
  "id": 1,
  "method": "tools/call",
  "params": {
    "name": "get_skill",
    "arguments": {
      "slug": "phelanshao-xtb-mcp-server"
    }
  }
}
```

REST: `GET https://api.skillsregistry.net/v1/skills/phelanshao-xtb-mcp-server` · pull for local use: `GET https://api.skillsregistry.net/v1/skills/phelanshao-xtb-mcp-server/pull`

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SkillsRegistry indexes agent skills from public registries and GitHub. Skills we have analysed are scanned with Circle-IR and scored on six dimensions; each listing states its scan coverage. More: https://skillsregistry.net/llms.txt