iqc - Interactive Quantum Chemistry Workflow Tools
Run quantum chemistry calculations on small molecules via the IQC MCP server.
Tags
Updated: 2026-09-20Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Convert SMILES to XYZ format
- Perceive SMILES from XYZ coordinates
- List available quantum chemistry calculators
- Calculate single point energy
- Optimize molecular geometry
- Calculate vibrational frequencies
- Calculate thermochemical properties
- Predict infrared spectrum
- Inspect tabular data file schemas
Inputs
- SMILES string or file path
- XYZ coordinates or file path
- Calculator name and parameters
- Molecular charge and multiplicity
- Tabular data file path
Outputs
- Single point energy and forces
- Optimized XYZ geometry and energy
- Vibrational frequencies and IR intensities
- Thermochemical properties including free energy
- Perceived SMILES string
- Data file schema and summary statistics
Requirements
- iqc-mcp server registration
- ASE library and Python dependencies
- External binaries for specific calculators