OPTIMADE
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typescript
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6 months ago
First Indexed
2 months ago
Catalog Refreshed
Documentation & install
Readme and setup notes from the catalogue, plus a client-ready config you can copy for your MCP host.
Installation
Add the following to your MCP client configuration file.
Configuration
View docs{
"mcpServers": {
"dianfengxiaobo-optimade-mcp-server": {
"command": "uvx",
"args": [
"optimade-mcp-server"
]
}
}
}You can query OPTIMADE-compatible material databases through an MCP server, enabling structured, cross-database searches with configurable filter presets. It saves full query results locally and supports easy deployment with common MCP front-ends.
How to use
You interact with the MCP server through an MCP client. Start by ensuring the MCP server is running, then issue queries by selecting an OPTIMADE database and providing a filter. The server will validate the filter against a whitelist and return results from the chosen provider. If you omit base URLs, the server will fall back to configured defaults or a single public mirror. All complete JSON responses are saved locally for review, and a concise summary is generated during the interaction.
How to install
Prerequisites: you need Python for the pip command and a launcher capable of running MCP servers (such as an MCP client or cline). Then install the MCP server tool and configure it in your MCP client.
uv pip install optimade-mcp-server
{
"mcpServers": {
"optimade_mcp_server": {
"disabled": false,
"timeout": 60,
"type": "stdio",
"command": "uvx",
"args": [
"optimade-mcp-server"
]
}
}
}
Proxy and environment considerations
If you need to access the MCP server through a network proxy, create a .env file at the project root and set the HTTP_PROXY and HTTPS_PROXY variables. If a proxy is not required, you can omit these settings.
Security, licensing, and notes
The server is licensed under the MIT License. Resources and provider configuration can be overridden by your startup workflow, and the server automatically falls back to default providers if you omit base URLs.
FAQ
Q: Can I use non-whitelisted fields? A: Yes. If lint_filter returns a warning for a field like band_gap, you will see a warning and be prompted to confirm before querying.
Q: How do I export the full result? A: The server saves the complete JSON under optimade://results/<uuid> for each query.
Available tools
Validates an OPTIMADE filter against the allowed whitelist and returns ok, a warning with reasons for non-whitelist usage, or a syntax error if the filter is blocked.
Runs a query against provided OPTIMADE base URLs and returns a preview (first 5 results) plus a link to the full JSON resource stored locally.
Discovers global public OPTIMADE endpoints to use as base URLs for queries.
