raman-spectra-simulation
OfficialCompute Raman spectra from SMILES/XYZ.
AuthorInternScience
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Raman spectroscopy predictions often require expensive experiments or specialized software; this skill automatically computes and visualizes Raman spectra from simple molecular representations.
Core Features & Use Cases
- Accepts SMILES or XYZ coordinates to define the molecule and perform geometry optimization with xTB.
- Calculates vibrational frequencies and Raman/IR intensities, then outputs human-readable markdown tables and publication-ready plots.
- Optional experimental data can be loaded to compare theoretical and experimental spectra.
Quick Start
Run raman-spectra-simulation.py with a SMILES like CCO to generate optimized geometry, theoretical Raman data, and plots.
Dependency Matrix
Required Modules
mlatomnumpymatplotlibpyscfgeometricrdkit
Components
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: raman-spectra-simulation Download link: https://github.com/InternScience/ChemClaw/archive/main.zip#raman-spectra-simulation Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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