Materials Project MCP Server

MCP server that lets Claude search the Materials Project database for inorganic crystal structures, export them in CIF or POSCAR form, and build derived cells.

   
Type MCP server
Supplier Path Integral Institute — the mcp.science collection
Availability GA
Pricing Free / OSS (MIT); a free Materials Project account is required for the API key
Capabilities Read/Write — reads the database, writes structure files and plots locally
Verified works · 2026-08-03
Security cleared · 2026-08-03 — mcp.science MIT confirmed, launch command matches PyPI mcp-science 0.1.7, no advisories

Launch directly with uvx (no clone needed — uvx installs and runs the collection package in one step):

uvx mcp-science materials-project

Get an API key first: register at next-gen.materialsproject.org, open your Dashboard, go to API Keys, and generate one. Pass it as the MP_API_KEY environment variable.

Register with Claude Code:

claude mcp add --transport stdio materials-project --env MP_API_KEY=your_key_here -- uvx mcp-science materials-project

For Claude Desktop, add to claude_desktop_config.json:

{
  "mcpServers": {
    "materials-project": {
      "command": "uvx",
      "args": ["mcp-science", "materials-project"],
      "env": { "MP_API_KEY": "your_key_here" }
    }
  }
}

Both clients launch the process themselves over stdio — you do not keep a terminal open.

What it does

Seven tools:

  • search_materials_by_formula — find entries by chemical composition.
  • select_material_by_id — pull a specific material by its mp-* identifier.
  • get_structure_data — export the structure as CIF or POSCAR.
  • create_structure_from_poscar — parse a POSCAR string into a structure object.
  • plot_structure — render the crystal structure, optionally as a supercell.
  • build_supercell — expand a bulk structure into a supercell.
  • moire_homobilayer — construct moiré superstructures from 2D materials.

Primary use cases: Pulling reference crystal structures for a composition, preparing POSCAR/CIF inputs for downstream electronic-structure runs, quick structure visualization.

Notes

stdio transport. Requires the MP_API_KEY environment variable; requests are made against the Materials Project API under its own terms of use.

This is one server in the mcp.science collection (MIT), which also ships GPAW density-functional-theory, sandboxed Python execution, Jupyter-kernel, Wolfram-Language, and web/academic-search servers under the same uvx mcp-science <server-name> launch pattern.

Materials science rather than life science, catalogued here because structure retrieval and cell construction recur in biomaterials, nanoparticle, and solid-state formulation work.

Sources

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