mat-raman-spectra

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.