Colabfit MCP - install, status & alternatives [2026]

01 · Install Colabfit MCP

before you install - you'll need

Set USER_ID, COLABFIT_DATA_ROOT before connecting.

Claude Code

claude mcp add colabfit-colabfit-mcp -- uvx colabfit-mcp

Claude Desktop / Cursor / VS Code - add to config

{
  "mcpServers": {
    "colabfit-colabfit-mcp": {
      "command": "uvx",
      "args": [
        "colabfit-mcp"
      ]
    }
  }
}

Same JSON for Cursor. For VS Code, rename the top-level key from `mcpServers` to `servers`.

Using another client? Same JSON, different key

Claude Desktop · mcpServers

Cursor · mcpServers

VS Code · servers

Windsurf · mcpServers

Zed · context_servers

Cline · mcpServers

Roo Code · mcpServers

Continue · mcpServers

LibreChat · mcpServers

Gemini CLI · mcpServers

Codex CLI · mcp_servers

Full setup guides: every client.

02 · Evidence

Security posture

What to check before giving this server access to your agent - from the registry, GitHub, and our own probes. We don't score safety; we show what's verifiable.

runs as local process (stdio) - runs on your machine with your user's permissions

license no standard license detected - usage rights unclear; check the repo before commercial use

pypi package colabfit-mcp - check the name against the project README before installing (PyPI has no namespace ownership)

registry namespace io.github.colabfit is GitHub-verified and matches the repo owner

03 · What Colabfit MCP can do

Prose above is summarized from the project's README and registry record - no invented capabilities.

What you can build

With this server connected, an agent can scan local data directory for downloaded datasets, filter by elements/properties, download a dataset from HuggingFace via KLIFF, run energy/forces/relax calculations with a trained KLAY model, or generate a Python snippet, and list available kimvv test drivers, optionally filtered by property keyword.

Capability map

Tools grouped from the project's README - what Colabfit MCP lets an agent do.

Check

3 tools - e.g. Scan local data directory for downloaded datasets, filter by elements/properties; Check GPU, packages, disk, existing models and datasets; Check status of an async test driver job and return inline…

check_local_datasets · check_status · check_test_driver_result

Test

2 tools - e.g. List available kimvv test drivers, optionally filtered by property keyword; Run a kimvv test driver against a trained KLAY model; saves structures.extxyz + results.json in a timestamped subdirectory…

list_test_drivers · run_test_driver

read & search

1 tool - e.g. Search ColabFit database by text, elements, properties, software

search_datasets

Download

1 tool - e.g. Download a dataset from HuggingFace via KLIFF

download_dataset

Train

1 tool - e.g. Train a MACE-style KLAY model from scratch using KLIFF

train_mace

Use

1 tool - e.g. Run energy/forces/relax calculations with a trained KLAY model, or generate a Python snippet

use_model

Latest releases

v0.0.3 · 2025-10-16

v0.0.2 · 2025-10-16

v0.0.1 · 2025-10-16

04 · Who maintains Colabfit MCP

colabfit-mcp is maintained by colabfit. It's the only MCP server we track from this author; the repo dates to Oct 2025.

05 · Facts

repository: github.com/colabfit/colabfit-mcp
category: database - ranked #97 of 151 actively-maintained database servers as of 2026-08-25.
registry: io.github.colabfit/colabfit-mcp (active, first published 2025-10-16)
packages: pypi:colabfit-mcp

06 · Colabfit MCP FAQ

Is Colabfit MCP still maintained?

Yes - as of 2026-08-25, its last commit was 2026-08-14. We re-verify nightly.

What can Colabfit MCP do?

With this server connected, an agent can scan local data directory for downloaded datasets, filter by elements/properties, download a dataset from HuggingFace via KLIFF, run energy/forces/relax calculations with a trained KLAY model, or generate a Python snippet, and list available kimvv test drivers, optionally filtered by property keyword.

How do I install Colabfit MCP?

Run `uvx colabfit-mcp`. The README documents 2 environment variables (USER_ID, COLABFIT_DATA_ROOT) to set first. Set USER_ID, COLABFIT_DATA_ROOT before connecting. You can also paste the ready-made client config above.

Does Colabfit MCP run locally?

Yes - it's a stdio server: it runs on your machine (via uvx) with your user's permissions. Your data stays local unless the server itself calls external APIs.

07 · Alternatives to Colabfit MCP

Alternatives to Colabfit MCP

Maintained database servers if Colabfit MCP isn't the fit.

Pairs well with

Servers that cover what Colabfit MCP doesn't - only shown when the pairing reason fits the companion.

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