Crystallography Open Database

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Crystal structure data for organic, inorganic, and metal-organic compounds from the COD.

by pipeworx-io

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About

Crystal structure data for organic, inorganic, and metal-organic compounds from the COD.

README

Crystallography Open Database (COD) MCP.

Part of Pipeworx — an MCP gateway connecting AI agents to 1394+ live data sources.

Tools

Tool	Description
`search_structures`	Search the Crystallography Open Database (COD), an open repository of crystal structures (inorganic, organic, metal-organic, and mineral). Search by compound name (free text), chemical formula, or mineral name; returns matching crystal structures with unit-cell parameters, space group, year, and a link to the CIF structure file. Keyless. Provide at least one of query, formula, or mineral. Formulas are normalized to COD's stored Hill notation for you, so "NaCl", "SiO2" and "CaCO3" all work; the response reports `formula_searched` with the exact string that was matched.
`get_structure`	Look up a single crystal structure in the Crystallography Open Database (COD) by its numeric COD ID (e.g. "1009000"). Returns the compound/mineral name, chemical formula, space group, full unit-cell parameters (a, b, c, alpha, beta, gamma, volume), bibliographic details (title, authors, journal, year, DOI), and a link to the CIF structure file. Keyless.
`get_cif`	Fetch the full CIF (Crystallographic Information File) for a COD structure by its numeric COD ID — the actual machine-readable structure: symmetry operations and the atom sites (element, fractional x/y/z coordinates, occupancy). Use after search_structures/get_structure when you need the real atomic structure, not just the metadata/link. Returns the CIF text plus a parsed summary (formula, space group, cell, atom count). Keyless.

Quick Start

Add to your MCP client (Claude Desktop, Cursor, Windsurf, etc.):

{
  "mcpServers": {
    "crystallography": {
      "url": "https://gateway.pipeworx.io/crystallography/mcp"
    }
  }
}

Or connect to the full Pipeworx gateway for access to all 1394+ data sources:

{
  "mcpServers": {
    "pipeworx": {
      "url": "https://gateway.pipeworx.io/mcp"
    }
  }
}

Using with ask_pipeworx

Instead of calling tools directly, you can ask questions in plain English:

ask_pipeworx({ question: "your question about Crystallography data" })

The gateway picks the right tool and fills the arguments automatically.

License

MIT

from github.com/pipeworx-io/mcp-crystallography

Install Crystallography Open Database in Claude Desktop, Claude Code & Cursor

Recommended · one command, every IDE

unyly install crystallography-open-database

Installs into Claude Desktop, Claude Code, Cursor & VS Code — handles npx, uvx and build-from-source repos for you.

First time? Get the CLI: curl -fsSL https://unyly.org/install | sh

Or configure manually

Run in your terminal:

claude mcp add crystallography-open-database -- npx -y @pipeworx/mcp-crystallography

Step-by-step: how to install Crystallography Open Database

Install Crystallography Open Database in Claude Desktop Install Crystallography Open Database in Claude Code Install Crystallography Open Database in Cursor Install Crystallography Open Database in VS Code

FAQ

Is Crystallography Open Database MCP free?

Yes, Crystallography Open Database MCP is free — one-click install via Unyly at no cost.

Does Crystallography Open Database need an API key?

No, Crystallography Open Database runs without API keys or environment variables.

Is Crystallography Open Database hosted or self-hosted?

Self-hosted: the server runs locally on your machine via the install command above.

How do I install Crystallography Open Database in Claude Desktop, Claude Code or Cursor?

Open Crystallography Open Database on unyly.org, pick your client tab (Claude Desktop, Claude Code, Cursor) and press Install — the config is generated automatically, no JSON editing.

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