Calculate vibrational properties (phonon dispersions, density of states, thermal properties) using MLIPs.

MITAuto-check passed

Install Mat Phonon

skills CLI
$ npx skills add learningmatter-mit/AtomisticSkills --skill mat-phonon -a claude-code

Project install by default; add -g for ~/.claude/skills/.

GitHub CLI
$ gh skill install learningmatter-mit/AtomisticSkills mat-phonon --agent claude-code

Project scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).

Manual copy
$ git clone --depth 1 https://github.com/learningmatter-mit/AtomisticSkills.git skills-src && mkdir -p .claude/skills && cp -r skills-src/skills/mat-phonon .claude/skills/mat-phonon && rm -rf skills-src

Use ~/.claude/skills/ instead of .claude/skills for a personal install. The folder must contain SKILL.md.

Claude Code skills documentation · loads skills from .claude/skills/

Facts

Skill name
mat-phonon
GitHub stars
176
Token cost
~851 tokens
SKILL.md length
228 words
Files
8 (incl. scripts)
Skills in repo
129
Repo updated
First seen
Licence
MIT

At a glance

Calculate vibrational properties (phonon dispersions, density of states, thermal properties) using MLIPs.

  • Works in 5 steps: Prerequisites → Choosing a Foundation Potential → Calculation Workflow → …
  • SKILL.md covers 1. Prerequisites, 2. Choosing a Foundation…, 3. Calculation Workflow and 4. Output Files, plus 1 more section
  • Runs Python scripts from its folder

What it does

Mat Phonon is an agent skill from learningmatter-mit/AtomisticSkills. Calculate vibrational properties (phonon dispersions, density of states, thermal properties) using MLIPs.

Its SKILL.md is about 850 tokens, which your agent loads only when the skill is triggered. The skill folder holds 10 other files, including scripts (for example `examples/Li_BCC_TensorNet/README.md`, `examples/Li_BCC_TensorNet/band_structure.yaml` and `examples/Li_BCC_TensorNet/phonon.yaml`).

The repository describes itself as: Integrating AtomisticSkills into Agentic IDEs (Cursor, Claude Code, Codex, Google Antigravity, Hermes Agent, etc). The licence is MIT.

Example prompts

  • “/mat-phonon”

Requirements

  • Python 3

Workflow steps

5 steps, taken from the step headings in SKILL.md.

  1. Prerequisites
  2. Choosing a Foundation Potential
  3. Calculation Workflow
  4. Output Files
  5. Examples

What it can do on your machine

Read from SKILL.md and the folder at commit 6257444. It shows what the files ask for, not the result of running them.

  • Tool permissions

    Pre-approves nothing: there is no allowed-tools line, so your agent's usual permission prompts apply.

    From allowed-tools in the SKILL.md frontmatter.

  • Runs code

    Ships 2 files in scripts/ (Python), which the agent can run.

    From the folder's file list and the shell code blocks in SKILL.md.

  • Network

    Links to these hosts (documentation or services it may open):

    • github.com

    From URLs in SKILL.md, links to its own repository left out.

  • Credentials

    Names no API keys, tokens, secrets or passwords.

    From names ending in _API_KEY, _TOKEN, _SECRET, _KEY or _PASSWORD in SKILL.md.

Context cost

Mat Phonon loads about 851 tokens when it runs. Until then it costs about 29 tokens; SKILL.md has 228 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it
~29
When it runs · the whole SKILL.md, loaded when a task matches
~851

Estimates: characters ÷ 4, the usual rule of thumb; real counts depend on the model's tokenizer. Scripts and assets cost tokens only if the agent reads them.

Safety

Auto-check passed

The automated check found no risky patterns in SKILL.md.

Automated static check — not a guarantee. Review scripts before installing. It scans the text of SKILL.md for risky patterns (piping downloads into a shell, reading credential files, hidden Unicode, destructive commands); the scripts in this folder are not scanned.

SKILL.md

The full file from learningmatter-mit/AtomisticSkills at commit 6257444, republished under its MIT licence (© learningmatter-mit). 228 words, ~851 tokens.

Download SKILL.mdSave it as .claude/skills/mat-phonon/SKILL.md (or your agent's skills folder). This skill also uses 7 other files; get the full folder from GitHub.
name
mat-phonon
description
Calculate vibrational properties (phonon dispersions, density of states, thermal properties) using MLIPs.
metadata.category
materials
metadata.venv
cpu, mlip

Phonon Calculation Skill

This skill provides tools for calculating vibrational properties of materials using Machine Learning Interatomic Potentials (MLIPs).

1. Prerequisites

  • The appropriate MLIP wrapper must be available (MACEWrapper, MatGLWrapper, or FAIRCHEMWrapper).
  • matcalc, phonopy, and phono3py are included in the mlip and fairchem environments.

2. Choosing a Foundation Potential

Phonon calculations are highly sensitive to the quality of the potential energy surface (PES).

[!IMPORTANT]

  • Use OMAT or MatPES trained models: These models (e.g., MACE-OMAT-0-small, TensorNet-MatPES-r2SCAN) are specifically optimized for forces and vibrational stability.
  • Avoid MPtrj-trained models: Models trained primarily on the MPtrj dataset (e.g., CHGNet-MPtrj) suffer from the "softening" problem, where the calculated phonon frequencies are significantly lower than DFT values.

Refer to the foundation-potentials skill for more details.

3. Calculation Workflow

Option A: Calculate with MLIPs

To calculate phonon properties using machine learning potentials, use the calculate_phonon.py script.

bash
${CLAUDE_SKILL_DIR}/../../venv/run mlip python ${CLAUDE_SKILL_DIR}/scripts/calculate_phonon.py \
    --structure path/to/relaxed_structure.cif \
    --model_type mace \
    --model_name MACE-MP-small \
    --supercell_matrix '[[2,0,0],[0,2,0],[0,0,2]]' \
    --output_dir research/my_folder/phonon
Option B: Retrieve DFT Reference Data from Materials Project

For validation and benchmarking, retrieve pre-computed DFT phonon data:

bash
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/scripts/get_mp_phonon.py \
    --material_id mp-149 \
    --phonon_method dfpt \
    --output si_phonon_mp.json \
    --plot

Available phonon methods: dfpt, phonopy, pheasy

When to use MP retrieval vs. MLIP calculations:

  • Retrieve from MP: Get DFT reference data for validation, benchmark MLIP accuracy
  • Calculate with MLIPs: New materials, compare different MLIPs, high-throughput screening
Validation Workflow: Compare MLIP vs DFT
bash
# 1. Calculate with MLIP
${CLAUDE_SKILL_DIR}/../../venv/run mlip python ${CLAUDE_SKILL_DIR}/scripts/calculate_phonon.py \
    --structure Si.cif \
    --model_type mace \
    --model_name MACE-OMAT-0-small \
    --output_dir si_mace_phonon

# 2. Get DFT reference from MP
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/scripts/get_mp_phonon.py \
    --material_id mp-149 \
    --phonon_method dfpt \
    --output si_mp_phonon.json \
    --plot

# 3. Compare phonon frequencies (manual inspection of plots)
#    - Check if MLIP frequencies match DFT
#    - Look for imaginary modes (structural instability)
#    - Validate thermal properties

4. Output Files

  • phonon_results.json: Summary.
  • phonon.yaml: Phonon data.
  • band_structure.yaml: Band structure.
  • total_dos.dat: Density of states.

5. Examples

See examples/ for detailed usage scenarios.

Author: Bowen Deng Contact: GitHub @learningmatter-mit

© learningmatter-mit, MIT. Rendered from Markdown: HTML in the file is shown as text, images as links, and headings moved down two levels. Raw file

Files

SKILL.md and 7 other files (scripts) in skills/mat-phonon of learningmatter-mit/AtomisticSkills.

  • SKILL.md
  • examples/Li_BCC_TensorNet/README.md
  • examples/Li_BCC_TensorNet/band_structure.yaml
  • examples/Li_BCC_TensorNet/phonon.yaml
  • examples/Li_BCC_TensorNet/phonon_results.json
  • examples/Li_BCC_TensorNet/total_dos.dat
  • scripts/calculate_phonon.py
  • scripts/get_mp_phonon.py

Open the folder on GitHubat commit 6257444

Compare with similar skills

Mat Phonon next to the 5 skills that share the most tags, products or categories with it. Stars are the repository's; “used in” counts other GitHub owners with a copy.

Mat Phonon compared with similar skills
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Logical Propertiesthedaviddias/Front-End-Checklist74k—~526Automated safety check: PassMIT
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CSS Custom Propertiesthedaviddias/Front-End-Checklist74k—~492Automated safety check: PassMIT
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Questions about Mat Phonon

What does Mat Phonon do?

Calculate vibrational properties (phonon dispersions, density of states, thermal properties) using MLIPs. Mat Phonon is an agent skill from learningmatter-mit/AtomisticSkills. Calculate vibrational properties (phonon dispersions, density of states, thermal properties) using MLIPs.

How do I install Mat Phonon in Claude Code?

Run `npx skills add learningmatter-mit/AtomisticSkills --skill mat-phonon -a claude-code`. Or copy the skill folder (skills/mat-phonon in learningmatter-mit/AtomisticSkills) into .claude/skills/mat-phonon in your project. Claude Code loads it when a task matches its description.

How do I install Mat Phonon in Codex?

Run `npx skills add learningmatter-mit/AtomisticSkills --skill mat-phonon -a codex`. Or copy the skill folder (skills/mat-phonon in learningmatter-mit/AtomisticSkills) into .agents/skills/mat-phonon in your project. Codex loads it when a task matches its description.

Can I use Mat Phonon in Cursor, Gemini CLI or GitHub Copilot?

Cursor, Gemini CLI, GitHub Copilot and OpenCode also load SKILL.md folders. With the skills CLI, run `npx skills add learningmatter-mit/AtomisticSkills --skill mat-phonon -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/mat-phonon, .gemini/skills/mat-phonon, .github/skills/mat-phonon and .opencode/skills/mat-phonon in your project.

What does Mat Phonon need to run?

Going by SKILL.md and its folder, Mat Phonon needs Python for the scripts in its folder. Our summary lists: Python 3.

Does Mat Phonon access the network?

SKILL.md names 1 domain. As links in the text: github.com. This is read from the text; nothing was executed.

Is Mat Phonon safe to install?

Our automated static check of SKILL.md found no risky patterns, such as piping downloads into a shell, reading credential files or hidden Unicode. It is not a guarantee. The check reads SKILL.md only: the scripts in the folder are not scanned, so read them before running anything.

What licence does Mat Phonon use?

Mat Phonon is published under the MIT licence (the repository's licence). It allows redistribution, so the full SKILL.md is shown on this page.

How many tokens does Mat Phonon use?

About 851 tokens (SKILL.md is roughly 3.4k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full.

What are the alternatives to Mat Phonon?

Skills that share tags, products or a category with Mat Phonon: CSS At Property (thedaviddias/Front-End-Checklist, 74k stars), Logical Properties (thedaviddias/Front-End-Checklist, 74k stars), Setting Up Warehouse Properties (PostHog/posthog, 40k stars) and CSS Custom Properties (thedaviddias/Front-End-Checklist, 74k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Mat Phonon?

learningmatter-mit (a GitHub organization) maintains it in learningmatter-mit/AtomisticSkills, which has 176 GitHub stars. The repository holds 129 skills in this directory. The repository was last updated on October 7, 2026.

Source: learningmatter-mit/AtomisticSkills on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.