OPTIMADE MCP Server

A Model Context Protocol (MCP) tool for querying Optimade-compatible material databases, fully configurable custom filter presets and provider endpoints.

This tool enables structured data queries across multiple OPTIMADE databases (e.g., Materials Project, Materials Cloud, COD), via MCP protocol. Key capabilities include:

2.It is possible to interact with the client in natural language, enabling the large language model to generate the OPTIMADE query filter.

3.The JSON returned by OPTIMADE will be saved locally, and a summary will be generated during the interaction.

Note: The query requires two parameters. One is the optimade query filter, and the other is the database to be queried.

- MCP Resourcesthe model can read on demand:

- optimade://docs/filters– Filter grammar & examples (Markdown)
- optimade://spec/queryable_props–Whitelistof fields marked“Query: MUST be a queryable property …”(JSON)
- optimade://docs/providers– Default provider URLs (JSON, generated from config)
- optimade://docs/filter_presets– Named filter snippets (JSON)
- optimade://prompts/ask_for_provider– System prompt to guide URL selection & linting (Text)
- optimade://results/<uuid>–Dynamic: full JSON of past queries

- lint_filter(filter)→"ok"/"warn: …"/"syntax error: …"
(Warn = not in whitelist but allowed; Syntax error = blocked)
- query_optimade(filter, baseUrls?)→ preview (first 5) + link to full JSON resource
- list_providers()→ Discover global public OPTIMADE endpoints
- user-providedbaseUrls→ 2) config defaults → 3) fallback single mirror (https://optimade.fly.dev)

Important: Resources arenot auto-injected. Your MCP client must callresources/read(or you configure startup/workflow to read them).

2.In cline or any MCP-compatible launcher, configure the tool as follows:

{ "mcpServers": { "optimade_mcp_server": { "disabled": false, "timeout": 60, "type": "stdio", "command": "uvx", "args": [ "optimade-mcp-server" ] } } }

If you need to use a VPN or proxy, create a .env file in the project root:

HTTP_PROXY=http://127.0.0.1:<your-port> HTTPS_PROXY=http://127.0.0.1:<your-port>

If you don't need a proxy, you can comment out or remove the proxy setup in the source code.

This project is licensed under the MIT License. See LICENSE for details.

Q:Are resources auto‑injected into the model’s context?
A:No. The client must callresources/read(or configure a startup/workflow step). The serverdoesapply provider fallback automatically ifbaseUrlsare omitted.

Q:Can I use non‑whitelisted fields?
A:Yes.lint_filterreturnswarn: band_gap. The model should show a warning and ask you to confirm before querying.

Q:How do I export the full result?
A:The server always saves a full JSON underoptimade://results/<uuid>.

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