An MCP server that provides access to the ColabFit database
An MCP server that provides access to the ColabFit database
This is a Model Context Protocol (MCP) server that gives AI assistants the ability to: - Search and download scientific datasets from ColabFit - Train MACE interatomic potentials on your local hardware (GPU or CPU) - Run energy/forces calculations and validate models with OpenKIM test drivers
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Check the linked publisher documentation and your connected client's tool list. Names and availability can vary with the server version and account permissions.
| Tool | What it does |
|---|---|
| search_datasets | Search ColabFit database by text, elements, properties, software |
| check_local_datasets | Scan local data directory for downloaded datasets, filter by elements/properties |
| download_dataset | Download a dataset from HuggingFace via KLIFF |
| train_mace | Train a MACE-style KLAY model from scratch using KLIFF |
| use_model | Run energy/forces/relax calculations with a trained KLAY model, or generate a Python snippet |
| check_status | Check GPU, packages, disk, existing models and datasets |
| list_test_drivers | List available kimvv test drivers, optionally filtered by property keyword |
| run_test_driver | Run a kimvv test driver against a trained KLAY model; saves structures.extxyz + results.json in a timestamped subdirectory; supports multiple structures per call with optional repeat for supercell sizing and async_mode f |
| check_test_driver_result | Check status of an async test driver job and return inline results when complete |
{
"mcpServers": {
"colabfit": {
"command": "uvx",
"args": ["mcp-cli"],
"env": {
"COLABFIT_DATA_ROOT": "your-value",
"USER_ID": "your-value",
"GROUP_ID": "your-value",
"COLABFIT_BASE_URL": "your-value"
}
}
}
}Add to claude_desktop_config.json, then restart Claude Desktop.
| Variable | Description | Required |
|---|---|---|
| COLABFIT_DATA_ROOT | Configuration value read at startup. | Optional |
| USER_ID | Configuration value read at startup. | Optional |
| GROUP_ID | Configuration value read at startup. | Optional |
| COLABFIT_BASE_URL | Endpoint or connection string the server talks to. | Yes |
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