raman-spectra-simulation

Compute and visualize Raman spectra from SMILES or XYZ coordinates using GFN2-xTB and MLatom.

52|11|Updated Mar 10, 2026

Search Tags:#smiles #xyz #molecule-optimization #raman-spectrum #spectral-plotting #xtb #ml atom

Ready to run

npx skills add https://github.com/InternScience/ChemClaw --skill raman-spectra-simulation

💬 Prompt for ChatGPT / Claude Chat▼

Please help me install this Agent Skill.
Skill: raman-spectra-simulation
Source: https://github.com/InternScience/ChemClaw/tree/main/skills/raman-spectra-simulation
Command: npx skills add https://github.com/InternScience/ChemClaw --skill raman-spectra-simulation

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires mlatom, numpy, matplotlib, pyscf, geometric, rdkit.

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.

Frequently Asked Questions about raman-spectra-simulation

High-intent search queries and answers about installing and using this skill.

FAQPage Schema

How do I calculate a Raman spectrum from a SMILES string?▼

You can compute a Raman spectrum from a SMILES string by running the workflow which performs GFN2-xTB geometry optimization and MLatom frequency analysis, generating optimized geometry, spectrum tables, and plots.

Can I compare theoretical Raman spectra with experimental data?▼

Yes, theoretical Raman spectra can be compared with experimental data by loading optional experimental datasets into the workflow to generate direct comparison plots alongside the calculated spectrum.

Does this Raman simulation support XYZ coordinate files?▼

Yes, the Raman simulation supports XYZ coordinates as an alternative input to SMILES, allowing you to define the molecule for xTB optimization and subsequent MLatom frequency analysis.

What is the best way to predict Raman spectra for small organic molecules?▼

Predicting Raman spectra for small organic molecules is best done using the GFN2-xTB optimization and MLatom frequency analysis workflow, which produces publication-ready plots and theoretical spectrum tables.

Do I need xTB and MLatom to compute vibrational frequencies and Raman intensities?▼

Yes, the workflow relies on xTB for molecule optimization and MLatom for frequency analysis to calculate vibrational frequencies and Raman intensities, outputting markdown tables and visualization plots.