crystallography 3 tools

MCP server exposing 3 tools for crystallography.

Endpoint

This URL is a JSON-RPC 2.0 endpoint over HTTP. Issue POST requests with a JSON-RPC body. Browsers and search crawlers land here on GET.

POST https://gateway.pipeworx.io/crystallography/mcp
Content-Type: application/json

{"jsonrpc":"2.0","id":1,"method":"tools/list"}

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.

Code samples (curl / TypeScript / one-click client install), schemas, and the live playground are on the pack page:
https://pipeworx.io/packs/crystallography/

Pipeworx is an open MCP gateway connecting AI agents to live data. pipeworx.io