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ypotheto-compchem-mcp

Enables natural language interaction with computational chemistry tools including molecule building, electronic structure calculations, geometry optimization, vibrational spectroscopy, and molecular dynamics, powered by RDKit, PySCF, and ASE.

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as last read from GitHub; most reads are from 2 Sep 2026 or later
Listed

Install

No one-command install. Set it up from its source.

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What it is

Enables natural language interaction with computational chemistry tools including molecule building, electronic structure calculations, geometry optimization, vibrational spectroscopy, and molecular dynamics, powered by RDKit, PySCF, and ASE.

When to use it

Enables natural language interaction with computational chemistry tools including molecule building, electronic structure calculations, geometry optimization, vibrational spectroscopy, and molecular dynamics, powered by RDKit, PySCF, and ASE.

How to install / invoke

See Glama for the install config.

Notes

Listed from the Glama MCP registry.