ir-spectra-simulation
OfficialCompute and visualize IR spectra from SMILES or XYZ
AuthorInternScience
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This skill enables researchers to quickly generate optimized molecular geometries and theoretical IR spectra directly from SMILES strings or XYZ coordinates, removing manual setup and enabling rapid analysis.
Core Features & Use Cases
- SMILES/XYZ input support: Accepts SMILES strings or XYZ coordinate files to initiate a complete IR spectrum workflow.
- Geometry optimization & frequency calculation: Uses GFN2-xTB for geometry optimization and frequency calculations to produce IR data.
- IR data outputs & visualization: Produces an optimized-geometry report, a theoretical IR table, and publication-ready plots of the IR spectrum for quick interpretation.
- Optional experimental comparison: If an experimental TXT spectrum is provided, generates plots comparing theory and experiment.
- Extensible workflow: Designed to run in headless environments and produce artifacts under /tmp/chemclaw for automation pipelines.
Quick Start
Provide a SMILES string or XYZ file to generate the optimized geometry and IR spectrum with publication-ready plots.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: ir-spectra-simulation Download link: https://github.com/InternScience/ChemClaw/archive/main.zip#ir-spectra-simulation Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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