Materials MCP — computed (DFT) materials structures & thermodynamic properties.
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io.github.pipeworx-io/materials is an MCP server that materials MCP — computed (DFT) materials structures & thermodynamic properties. Its tool list has not been published yet over http, requires no API key, and scores 89/100 on MCPpedia's security, maintenance and efficiency rubric.
Config is the same across clients - only the file and path differ.
{
"mcpServers": {
"materials": {
"url": "https://gateway.pipeworx.io/materials/mcp"
}
}
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Materials MCP — computed (DFT) materials structures & thermodynamic properties.
This server supports HTTP transport. Be the first to test it - help the community know if it works.
Five weighted categories - click any category to see the underlying evidence.
No known CVEs.
Checked @pipeworx/mcp-materials against OSV.dev.
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Materials MCP — computed (DFT) materials structures & thermodynamic properties.
Part of Pipeworx — an MCP gateway connecting AI agents to 1865+ live data sources. This is an independent, unofficial integration — not affiliated with, endorsed by, or published by the upstream provider.
| Tool | Description |
|---|---|
materials_search | 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. |
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. |
Add to your MCP client (Claude Desktop, Cursor, Windsurf, etc.):
{
"mcpServers": {
"materials": {
"url": "https://gateway.pipeworx.io/materials/mcp"
}
}
}
tools/list at https://gateway.pipeworx.io/materials/mcp returns the tools in the table
above plus the shared Pipeworx meta-tools — ask_pipeworx,
discover_tools, search_within, remember/recall and the rest of the
gateway-wide set. So the tool count you see is larger than this table: a
single-pack endpoint currently lists roughly 30 shared tools alongside the
pack's own. The connection's initialize response states its exact scope, and
is the authoritative answer for a given day.
This is deliberate, not multiplexing by accident. The meta-tools are what let a
scoped connection answer a question this pack does not cover — via
ask_pipeworx, which routes across the whole catalog — without you adding a
second MCP server. There is currently no way to mount a pack endpoint without
them; if the extra schemas cost you more context than the routing is worth,
connect to the full gateway once rather than to several pack endpoints.
Or connect to the full Pipeworx gateway to get every pack's tools listed directly, instead of just this one's:
{
"mcpServers": {
"pipeworx": {
"url": "https://gateway.pipeworx.io/mcp"
}
}
}
Both URLs reach the same gateway and the same 1865+ data sources. The
only difference is which pack's tools are listed directly; ask_pipeworx
reaches all of them from either one.
curl -X POST https://gateway.pipeworx.io/v1/tools/materials_search \
-H 'Content-Type: application/json' \
-d '{"elements":"Fe, O","formula":"Fe2O3","limit":10}'
No account needed for the first calls. Inspect any tool: GET https://gateway.pipeworx.io/v1/tools/materials_search. Find one: POST https://gateway.pipeworx.io/v1/tools/search_packs with {"query":"..."}.
@pipeworx/mcp-materials is a local stdio bridge to the Pipeworx gateway: your MCP client
starts it with npx, and it forwards every call to the same
https://gateway.pipeworx.io/materials/mcp endpoint shown above. It needs network access;
there is no offline mode.
{
"mcpServers": {
"materials": {
"command": "npx",
"args": ["-y", "@pipeworx/mcp-materials"]
}
}
... [View full README on GitHub](https://github.com/pipeworx-io/mcp-materials#readme)