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MCP servers tagged computational-chemistry
7 live MCP servers tagged "computational-chemistry", ranked by trust score. Tags come from package metadata and repository topics, so this list covers servers across every category that work with computational-chemistry.
Catgo LRG
AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission. Tauri…
Polymer Agent
LLM aided multi tool kit for initial polymer discovery
laszlopere/mcp-molecules
molecules`.
Novomcp
The open computational chemistry engine for drug discovery and materials science; MCP + REST + Workbench + Next.js dashboard, wrapping RDKit, GROMACS, AutoDock, OpenFold, Chai, Bo…
Dft Autopilot MCP
BYO-HPC DFT computational chemistry (Quantum ESPRESSO / VASP / Gaussian) orchestration — an MCP server + Claude plugin that runs on your own HPC (SCNet / Slurm / local).
Chilecule
Agentic drug discovery workflows on fully open-source tooling: RDKit, AutoDock Vina/smina, fpocket, ChEMBL. MCP tool servers + Claude agents, with a retrospective validation harne…
Awesome Materials AI
Curated list of language models, agents, and MCP servers for materials science and chemistry.