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mat-raman-spectra

Calculate Raman-active phonon frequencies and simulate spectra from phonon.yaml data.

144|21|Updated Jan 8, 2026
Search Tags:#phonopy#phonons#raman spectroscopy#mlip#dft dfpt#vibrational modes#materials simulation
One-click install
npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-raman-spectra
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: mat-raman-spectra
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-raman-spectra
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-raman-spectra

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires numpy, matplotlib, phonopy, pymatgen, csv, json, and includes scripts (resource) components.

What problem does it solve?

This Skill calculates Raman-active phonon mode frequencies and generates simulated Raman spectra for crystalline materials, enabling practical peak assignment from MLIP phonon calculations and optional DFT-based intensity refinement.

Core Features & Use Cases

  • MLIP Raman peak positions (2-tier workflow): Uses Γ-point phonons to identify Raman-active modes via symmetry/point-group rules, then simulates a spectrum with Lorentzian broadening.
  • Optional DFT intensity computation: When VASP DFPT Born effective charges and dielectric tensor are available, computes Raman intensities instead of using equal placeholder intensities.
  • Useful outputs for analysis: Produces Raman mode tables and a plotted spectrum for comparison with experiment when structures are known.

Quick Start

Run the MLIP tier by providing your phonon.yaml from the mat-phonon skill and a relaxed structure file, then write the outputs to a chosen results folder.

Frequently Asked Questions about mat-raman-spectra

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

FAQPage Schema
How do I calculate Raman spectra from phonopy phonon calculations?▼

You can calculate Raman spectra by using Γ-point phonon data from a phonopy-produced phonon.yaml file to identify Raman-active modes via point-group symmetry rules and simulate spectra with Lorentzian broadening.

Can I compute quantitative Raman intensities from DFT DFPT data?▼

Yes, you can compute quantitative Raman intensities by parsing Born effective charges and the dielectric tensor from a VASP OUTCAR file generated via DFPT calculations.

What files do I need to simulate Raman modes for a crystalline material?▼

To simulate Raman modes, you need a phonopy-produced phonon.yaml file and a relaxed structure file for point-group analysis, plus an optional VASP OUTCAR for intensity computation.

How do MLIP and DFT tiers differ for Raman peak prediction?▼

The MLIP tier predicts Raman peak positions using phonon symmetry rules with placeholder intensities, while the optional DFT tier computes quantitative Raman intensities from DFPT dielectric and Born charge data.

Does this workflow support Raman active vibrational mode identification without DFT?▼

Yes, it identifies Raman-active vibrational modes using MLIP Γ-point phonon data and point-group symmetry analysis, allowing peak position prediction without requiring DFT calculations.

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