Colabfit Mcp

Connects Claude to the ColabFit materials science database and lets you train MACE interatomic potentials locally through conversational commands. You get tools to search and download atomic structure datasets from HuggingFace, kick off GPU or CPU training jobs via KLIFF, run energy and force calculations on the trained models, and validate them against OpenKIM test drivers for properties like elastic constants and vacancy formation energies. The whole thing runs in Docker with automatic GPU passthrough when available. Works over stdio with any MCP client. Useful when you're prototyping machine learning potentials for materials and want to skip writing pipeline scripts, or when you need to quickly pull training data and benchmark a model against standard tests without leaving your AI chat.