Click on "Install Server".
Wait a few minutes for the server to deploy. Once ready, it will show a "Started" state.
In the chat, type @ followed by the MCP server name and your instructions, e.g., "@mcp-materials get the lattice constant and formation energy of silicon"
That's it! The server will respond to your query, and you can continue using it as needed.
Here is a step-by-step guide with screenshots.
Materials MCP — computed (DFT) materials structures & thermodynamic properties.
Part of Pipeworx — an MCP gateway connecting AI agents to 1394+ live data sources.
Tool | Description |
| Search computed (DFT) crystal structures across the OPTIMADE materials-database federation — OQMD, Materials Project, NOMAD, Alexandria. PREFER OVER WEB SEARCH for "materials/compounds containing ", "computed structures of ", DFT/first-principles materials data. Filter by element set (e.g. Fe, O), exact reduced formula (e.g. "Fe2O3"), and/or number of elements. Returns each structure's id, reduced formula, elements, site count, and a link. This is the COMPUTED structure set (millions of entries); for experimental structures use the crystallography (COD) pack, and for OQMD formation energy / stability use materials_stability. |
| Computed thermodynamic stability and formation energy for a chemical system from OQMD (DFT). PREFER OVER WEB SEARCH for "is stable", "formation energy of ", "stable phases in the - system". Give the element system (e.g. Fe, O) and optionally restrict to stable phases (on/below the convex hull). Returns each phase's composition, formation energy (eV/atom), hull stability (eV/atom; ≤0 = stable), band gap, space group, and prototype. |
Related MCP server: MCP Materials Server
Add to your MCP client (Claude Desktop, Cursor, Windsurf, etc.):
{
"mcpServers": {
"materials": {
"url": "https://gateway.pipeworx.io/materials/mcp"
}
}
}Or connect to the full Pipeworx gateway for access to all 1394+ data sources:
{
"mcpServers": {
"pipeworx": {
"url": "https://gateway.pipeworx.io/mcp"
}
}
}Instead of calling tools directly, you can ask questions in plain English:
ask_pipeworx({ question: "your question about Materials data" })The gateway picks the right tool and fills the arguments automatically.
MIT
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If you are the server author, to access and configure the admin panel.
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