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MCP servers tagged computational-chemistry
13 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
Gromacs MCP
MCP server driving local GROMACS workflows for molecular dynamics setup, runs, and analysis.
Novomcp Nnp
Neural network potential service (ANI-2x, MACE-MP-0) for the NovoMCP engine — energies, forces, geometry optimization, batched relaxation
Novomcp Qm
Quantum-chemistry service (xTB, CREST, ALCHEMI batched conformer search) for the NovoMCP engine
laszlopere/mcp-molecules
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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.
Corvex
LLM agent orchestration for scientific workflows. Python 3.12, LiteLLM, BoTorch, ASE, Streamlit UI, MCP server and client.
Novomcp Neb
NEB transition-state search service (ASE + xTB) for the NovoMCP engine
Lead Optimization
RDKit scaffold-hopping and lead-optimization service for the NovoMCP engine