Agent skill

Mat Dft Ferroelectric

by learningmatter-mit in learningmatter-mit/AtomisticSkills

Calculate the spontaneous ferroelectric polarization across a non-polar to polar structure transition using the Berry Phase method.

MITAuto-check passedData & Analytics

Install Mat Dft Ferroelectric

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

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

GitHub CLI
$ gh skill install learningmatter-mit/AtomisticSkills mat-dft-ferroelectric --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-dft-ferroelectric .claude/skills/mat-dft-ferroelectric && 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-dft-ferroelectric
GitHub stars
176
Token cost
~738 tokens
SKILL.md length
292 words
Files
4 (incl. scripts)
Skills in repo
129
Repo updated
First seen
Licence
MIT

At a glance

Calculate the spontaneous ferroelectric polarization across a non-polar to polar structure transition using the Berry Phase method.

  • Works in 3 steps: Construct the Ferroelectric Workflow → Job Execution → Parse Polarization
  • Tasks that involve DataFrames
  • SKILL.md covers Goal, Background, Instructions and Examples, plus 2 more sections
  • Runs Python scripts from its folder

What it does

Mat Dft Ferroelectric is an agent skill from learningmatter-mit/AtomisticSkills. Calculate the spontaneous ferroelectric polarization across a non-polar to polar structure transition using the Berry Phase method.

Its SKILL.md is about 740 tokens, which your agent loads only when the skill is triggered. The skill folder holds 6 other files, including scripts (for example `examples/BaTiO3/README.md`, `examples/BaTiO3/batio3_flow.json` and `scripts/generate_inputs.py`).

It sits in Data & Analytics, covering DataFrames. The repository describes itself as: Integrating AtomisticSkills into Agentic IDEs (Cursor, Claude Code, Codex, Google Antigravity, Hermes Agent, etc). The licence is MIT.

When your agent uses it

  • Tasks that involve DataFrames

Example prompts

  • “/mat-dft-ferroelectric”

Requirements

  • Python 3

Workflow steps

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

  1. Construct the Ferroelectric Workflow
  2. Job Execution
  3. Parse Polarization

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 1 file 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):

    • doi.org
    • 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 Dft Ferroelectric loads about 738 tokens when it runs. Until then it costs about 38 tokens; SKILL.md has 292 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it
~38
When it runs · the whole SKILL.md, loaded when a task matches
~738

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). 292 words, ~738 tokens.

Download SKILL.mdSave it as .claude/skills/mat-dft-ferroelectric/SKILL.md (or your agent's skills folder). This skill also uses 3 other files; get the full folder from GitHub.
name
mat-dft-ferroelectric
description
Calculate the spontaneous ferroelectric polarization across a non-polar to polar structure transition using the Berry Phase method.
metadata.category
materials
metadata.venv
cpu

mat-dft-ferroelectric

Goal

To calculate the spontaneous polarization ($P_s$) of a ferroelectric material. Because bulk polarization is a multi-valued quantum quantity (only differences in polarization are well-defined), this skill evaluates the continuous evolution of the Berry phase starting from a high-symmetry (centrosymmetric, non-polar) reference state and progressing via linear interpolation to the low-symmetry (polar) state.

Background

Material spontaneous polarization arises when positive and negative charge centers separate, breaking inversion symmetry. By linearly mixing the atomic positions between a cubic (non-polar) and tetragonal (polar) phase, we calculate the Berry phase for electrons across the geometric path. FerroelectricMaker automates the generation of these intermediate supercells, runs VASP with LCALCPOL=True, and stitches the branches together to avoid quantum jump discontinuities.

Instructions

1. Construct the Ferroelectric Workflow

Use the provided script to generate the sequence of calculation jobs evaluating the polarization across interpolated intermediate structures.

bash
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/scripts/generate_inputs.py --output ferroelectric_flow.json
2. Job Execution

The default script simply serializes the theoretical Directed Acyclic Graph (DAG) for structural reference. Run it locally via jobflow.run_locally(flow) if VASP is available, or dispatch it to Fireworks.

3. Parse Polarization

The final job merges the electronic polarization and ionic dipoles for each intermediate image, tracing the quantum branches. Extract the total polarization (in $\mu\text{C}/\text{cm}^2$) from the terminal task document.

Examples

Run the example demonstrating the DAG generation for Barium Titanate (BaTiO$_3$).

bash
cd ${CLAUDE_SKILL_DIR}/examples/BaTiO3
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ../../scripts/generate_inputs.py --output batio3_flow.json

Constraints

  • Environments: Scripts require the cpu environment.
  • Reference State Requirement: The user must provide both a chemically identical polar and non-polar (reference) structure.
  • Continuous Mapping: The atoms in the polar structure must map one-to-one to the non-polar structure without crossing periodic boundaries incorrectly. Large arbitrary translations will break the Berry phase continuity assumption.

References

  • King-Smith, R. D., & Vanderbilt, D. "Theory of polarization of crystalline solids", Phys. Rev. B, 47, 1651 (1993). DOI

Author: Bowen Deng Contact: GitHub

© 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 3 other files (scripts) in skills/mat-dft-ferroelectric of learningmatter-mit/AtomisticSkills.

  • SKILL.md
  • examples/BaTiO3/README.md
  • examples/BaTiO3/batio3_flow.json
  • scripts/generate_inputs.py

Open the folder on GitHubat commit 6257444

Compare with similar skills

Mat Dft Ferroelectric 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 Dft Ferroelectric compared with similar skills
SkillStarsUsed inTokensAuto-checkLicenceRepo updated
Mat Dft Ferroelectric this skilllearningmatter-mit/AtomisticSkills176—~738Automated safety check: PassMIT
Chdb Datastorevemetric/vemetric3942 repos~1.4kAutomated safety check: PassApache-2.0
Polar Python SDKpolarsource/polar10k—~1.8kAutomated safety check: PassApache-2.0
Polar Typescript SDKpolarsource/polar10k—~2kAutomated safety check: PassApache-2.0
CSV Data Summarizercoffeefuelbump/csv-data-summarizer-claude-skill4682 repos~1.4kAutomated safety check: PassNone
Paper FiguresEvoScientist/EvoSkills4751 repos~4.4kAutomated safety check: PassApache-2.0

Similar skills

  • Chdb Datastore

    vemetric/vemetric

    A skill your agent uses when the user has tabular data (pandas DataFrame, parquet, csv, Arrow, json) and wants to filter, group, aggregate, join, or speed up slow pandas.

    394 GitHub starsUsed in 2 repos~1.4k tokens
    Data & AnalyticsAuto-check passed
  • Polar Python SDK

    polarsource/polar

    Integrate Polar billing in server-side Python applications using the versioned Polar and PolarAsync clients.

    10k GitHub stars~1.8k tokensUpdated today
    Data & AnalyticsAuto-check passed
  • Polar Typescript SDK

    polarsource/polar

    Integrate Polar billing in server-side TypeScript applications using the versioned createPolar and createPolarCore clients.

    10k GitHub stars~2k tokensUpdated today
    Data & AnalyticsAuto-check passed
  • CSV Data Summarizer

    coffeefuelbump/csv-data-summarizer-claude-skill

    Analyzes CSV files, generates summary stats, and plots quick visualizations using Python and pandas.

    468 GitHub starsUsed in 2 repos~1.4k tokens
    Data & AnalyticsAuto-check passed
  • Paper Figures

    EvoScientist/EvoSkills

    A skill your agent uses to produce standalone, publication-ready PNG graphics and reproducible matplotlib scripts from tabular data (CSVs or DataFrames).

    475 GitHub starsUsed in 1 repo~4.4k tokens
    Data & AnalyticsAuto-check passed
  • Python Executor

    cortega26/chile-hub

    Execute Python code in a safe sandboxed environment via [inference.sh](https://inference.sh).

    113 GitHub starsUsed in 2 repos~1.5k tokens
    Data & AnalyticsAuto-check passed

More from learningmatter-mit/AtomisticSkills

All 129 skills in this repo
  • Drug Binding Site Definition

    learningmatter-mit/AtomisticSkills

    Define a docking search box (center coordinates + box dimensions in Angstroms) from a co-crystal ligand, binding-site residues, or a saved JSON specification.

    176 GitHub stars~2.9k tokensUpdated today
    Auto-check passed
  • Drug Complex System Builder

    learningmatter-mit/AtomisticSkills

    Build a solvated, charge-neutralized protein-ligand complex for OpenMM molecular dynamics simulation.

    176 GitHub stars~2k tokensUpdated today
    Auto-check passed
  • Drug Pocket Detection

    learningmatter-mit/AtomisticSkills

    Identify and rank ligandable pockets on a protein structure or model using geometry (fpocket) or an ML predictor (P2Rank).

    176 GitHub stars~4k tokensUpdated today
    Auto-check passed
  • Chem Bond Dissociation

    learningmatter-mit/AtomisticSkills

    Calculate homolytic and heterolytic bond dissociation energies (BDEs) for all single bonds in a molecule using MLIPs with RDKit fragmentation.

    176 GitHub stars~2.5k tokensUpdated today
    Auto-check passed
  • Chem Conformer Search

    learningmatter-mit/AtomisticSkills

    Generate molecular conformers with RDKit ETKDG, relax with MLIPs, and rank by energy with Boltzmann weighting.

    176 GitHub stars~1.3k tokensUpdated today
    Auto-check passed
  • Chem DB Mof

    learningmatter-mit/AtomisticSkills

    Query multiple MOF databases (QMOF via MPContribs; ARC-MOF DB7/Majumdar et al.

    176 GitHub stars~1.9k tokensUpdated today
    Auto-check passed

Questions about Mat Dft Ferroelectric

What does Mat Dft Ferroelectric do?

Calculate the spontaneous ferroelectric polarization across a non-polar to polar structure transition using the Berry Phase method. Mat Dft Ferroelectric is an agent skill from learningmatter-mit/AtomisticSkills. Calculate the spontaneous ferroelectric polarization across a non-polar to polar structure transition using the Berry Phase method.

When should I use Mat Dft Ferroelectric?

Mat Dft Ferroelectric fits situations like: tasks that involve DataFrames.

How do I install Mat Dft Ferroelectric in Claude Code?

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

How do I install Mat Dft Ferroelectric in Codex?

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

Can I use Mat Dft Ferroelectric 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-dft-ferroelectric -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-dft-ferroelectric, .gemini/skills/mat-dft-ferroelectric, .github/skills/mat-dft-ferroelectric and .opencode/skills/mat-dft-ferroelectric in your project.

What does Mat Dft Ferroelectric need to run?

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

Does Mat Dft Ferroelectric access the network?

SKILL.md names 2 domains. As links in the text: doi.org and github.com. This is read from the text; nothing was executed.

Is Mat Dft Ferroelectric 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 Dft Ferroelectric use?

Mat Dft Ferroelectric 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 Dft Ferroelectric use?

About 738 tokens (SKILL.md is roughly 3k 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 Dft Ferroelectric?

Skills that share tags, products or a category with Mat Dft Ferroelectric: Chdb Datastore (vemetric/vemetric, 394 stars), Polar Python SDK (polarsource/polar, 10k stars), Polar Typescript SDK (polarsource/polar, 10k stars) and CSV Data Summarizer (coffeefuelbump/csv-data-summarizer-claude-skill, 468 stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Mat Dft Ferroelectric?

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.