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mat-phonon

Calculate phonon band structures and thermal properties using MLIPs.

144|21|Updated Jan 8, 2026
Search Tags:#mlip#materials project api#materials modeling#phonon dispersion#thermal properties#density of states
One-click install
npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-phonon
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: mat-phonon
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-phonon
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-phonon

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes scripts (resource) components.

What problem does it solve?

It helps you compute vibrational properties of materials—phonon dispersions, density of states, and derived thermal properties—without manually orchestrating the full multistep phonon workflow.

Core Features & Use Cases

  • Phonon calculations from MLIPs: Runs phonon supercell calculations using MLIP wrappers (e.g., MACEWrapper, MatGLWrapper, FAIRCHEMWrapper) and writes phonon outputs (band structure, DOS, thermal summaries).
  • Validation against DFT reference data: Retrieves pre-computed phonon band structure and DOS from the Materials Project for benchmarking MLIP results.
  • Use cases: Screen new candidate materials via MLIP-based phonons, compare MLIP predictions across potentials, and validate structural stability by inspecting imaginary modes.

Quick Start

Use the mat-phonon skill to calculate phonon dispersions and thermal properties for a relaxed structure file using an MLIP model, writing results into an output directory.

Frequently Asked Questions about mat-phonon

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

FAQPage Schema
How do I calculate phonon dispersion and thermal properties using machine learning interatomic potentials?▼

You can calculate phonon dispersion and thermal properties by running phonon supercell calculations with MLIP wrappers like MACE or MatGL, which output band structures, density of states, and thermal summaries directly. It automates the full workflow without manual orchestration.

Can I validate MLIP phonon calculations against DFT reference data from the Materials Project?▼

Yes, you can validate MLIP phonon calculations against DFT reference data by retrieving pre-computed phonon band structures and density of states from the Materials Project using an MP_API_KEY for benchmarking comparisons.

What local libraries do I need to compute phonon vibrational properties with this approach?▼

To compute phonon vibrational properties, you need an available MLIP wrapper and local executables or libraries including matcalc, phonopy, and phono3py for running the calculations and generating the output files.

How do I check structural stability by inspecting imaginary phonon modes in high-throughput screening?▼

You can check structural stability by computing phonon band structures with MLIPs and inspecting the outputs for imaginary modes, which indicate dynamic instability in the relaxed structure during high-throughput material screening.

What output files are generated when computing density of states and phonon band structures?▼

Computing density of states and phonon band structures generates phonon.yaml, band_structure.yaml, total_dos.dat, and phonon_results.json files containing the vibrational data and temperature-dependent thermal property summaries.

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