An MCP server that provides access to the ColabFit database
Most developer tooling work still happens through a UI a human drives. Colabfit MCP server moves it into the conversation instead. 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
mcp-cli on PyPI is all you need. Most clients run it directly, so configuration is a few lines and a restart.
The server publishes 10 tools. What each one is for:
search_datasets — Search ColabFit database by text, elements, properties, softwarecheck_local_datasets — Scan local data directory for downloaded datasets, filter by elements/propertiesdownload_dataset — Download a dataset from HuggingFace via KLIFFtrain_mace — Train a MACE-style KLAY model from scratch using KLIFFuse_model — Run energy/forces/relax calculations with a trained KLAY model, or generate a Python snippetcheck_status — Check GPU, packages, disk, existing models and datasetslist_test_drivers — List available kimvv test drivers, optionally filtered by property keywordrun_test_driver — Run a kimvv test driver against a trained KLAY model; saves structures.extxyz + results.json in a timestamped subdirectory; supports multiplecheck_test_driver_result — Check status of an async test driver job and return inline results when completeRequirements — The Requirements tool exposed by this serverConfiguration is passed through the environment: COLABFIT_DATA_ROOT, USER_ID, GROUP_ID, COLABFIT_BASE_URL. Treat anything key-shaped as a real credential — scope it to the minimum the server needs, and rotate it if it ever lands in a shared config.
Plenty of developer tooling servers cover similar ground. The differences that matter in practice are scope of access and how much setup stands between you and a working tool call. Colabfit's toolset — search_datasets, check_local_datasets, download_dataset and 7 more — is a fair guide to whether it matches your workflow. It is maintained by colabfit; worth a glance at recent repository activity before you build anything load-bearing on it.
SyncDev reviews every entry in this directory against the project's own documentation before publishing, and revisits them as servers change.
| 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 |
| Requirements | The Requirements tool exposed by this server. |
{
"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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