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Interactively run and steer FAIRChem and ASE simulations with live monitoring.
Copy the install command and let the AI configure it · recommended for beginners
No copy-paste install info for "fairchem-mcp" yet — see the docs or source repo.
Using fairchem-mcp, load an appropriate FAIRChem potential model and run a geometry relaxation for the given crystal structure. Report live energy and force convergence, and if the maximum force is still above threshold after 30 steps, automatically reduce the step size and continue.
Provides live relaxation logs, parameter adjustment history, and the final optimized structure with convergence results.
Use fairchem-mcp to run a 10 ps molecular dynamics simulation for this material system. Report temperature, total energy, and key atomic displacements every 100 steps, and alert me if temperature fluctuations exceed the target range so I can adjust thermostat settings.
Outputs MD progress, periodic monitoring data, and alerts with suggestions when abnormal fluctuations occur.
With fairchem-mcp, set up an NEB calculation from the initial and final structures, generate intermediate images, and start optimization. Continuously inspect the energy profile, and if any image deviates abnormally, identify it and suggest whether to reinterpolate or add more images.
Returns NEB optimization progress, live energy-path monitoring, problematic image diagnosis, and final migration barrier analysis.
Expose chemical engineering calculations for AI-driven analysis and application integration.
Search ChEMBL bioactivity data and compound properties from Claude or ChatGPT.
Use natural language to analyze molecules and run cheminformatics ML workflows.
Look up compounds and calculate molecular weights and isotope distributions.
Control ChimeraX for molecular visualization, analysis, screenshots, and session management.
Automate COMSOL multiphysics modeling, solving, and result visualization through MCP.