IR Spectra Simulation Skill

When to use this

Use this skill when the user provides a SMILES or XYZ file (coordinates) and wants:

• Optimized geometry
• Theoretically calculated IR spectrum in a summarized table
• Quick overview of simulated IR
• Publication-ready image file

Inputs

• SMILES string (e.g. CCO for ethanol) or XYZ file path (necessary)
• Experimental IR spectrum file (optional, .txt format)

Outputs

• /tmp/chemclaw/optimized_geometry.md
• /tmp/chemclaw/theoretical_ir.md
• /tmp/chemclaw/theoretical_ir.png
• /tmp/chemclaw/exp_ir.png (可选，提供实验数据时)
• /tmp/chemclaw/comparison_ir.png (可选，提供实验数据时)