raman-spectra-simulation
Installation
SKILL.md
Raman 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 Raman spectrum in a summarized table
- Quick overview of simulated Raman spectrum
- Publication-ready image file
Inputs
- SMILES string (e.g. CCO for ethanol) or XYZ file path (necessary)
- A corresponding experimental Raman spectrum (optional, .txt format)
Outputs
/tmp/chemclaw/optimized_geometry.md/tmp/chemclaw/theoretical_raman.md/tmp/chemclaw/theoretical_raman.png/tmp/chemclaw/exp_raman.png(optional, if experimental data provided)/tmp/chemclaw/comparison_raman.png(optional, if experimental data provided)
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