How do I install the Mat Dft Ferroelectric skill?

Run npx skillmds@latest add learningmatter-mit/mat-dft-ferroelectric in your terminal (requires Node.js), paste this page's agent-chat prompt into Claude, Cursor, or any MCP-connected agent, or download the SKILL.md file and copy it into your agent's skills directory.

Is Mat Dft Ferroelectric safe to use?

This skill has not completed SkillMD's automated safety review yet. Independent scanners report: SkillSpector: PASS, Skill Scanner: PASS. Capability flags: executes scripts, makes network calls. SkillMD never runs a skill's scripts for you; review the SKILL.md before installing.

Which AI agents work with Mat Dft Ferroelectric?

This skill is tagged as working with Claude Code, Claude.ai, OpenAI Codex. SKILL.md is an open format, so most agents that read a skills directory can load it too.

Is Mat Dft Ferroelectric free to use?

Yes. Installing skills from SkillMD is free, and the skill stays under its author's original license.

Who published Mat Dft Ferroelectric?

learningmatter-mit (@learningmatter-mit) published this skill. Their other Agent Skills are listed on their SkillMD profile.

Mat Dft Ferroelectric by learningmatter-mit

Name: Mat Dft Ferroelectric
Rating: 4.5 (4 reviews)
Author: learningmatter-mit

File contents

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.

# Env: atomate2-agent
python .agents/skills/mat-dft-ferroelectric/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$_3$).

# Env: atomate2-agent
cd .agents/skills/mat-dft-ferroelectric/examples/BaTiO3
python ../../scripts/generate_inputs.py --output batio3_flow.json

Constraints

Environments: Scripts require the atomate2-agent 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

---name: mat-dft-ferroelectricdescription: Calculate the spontaneous ferroelectric polarization across a non-polar to polar structure transition using the Berry Phase method.---# mat-dft-ferroelectric## GoalTo 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.## BackgroundMaterial 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 WorkflowUse the provided script to generate the sequence of calculation jobs evaluating the polarization across interpolated intermediate structures.```bash# Env: atomate2-agentpython .agents/skills/mat-dft-ferroelectric/scripts/generate_inputs.py --output ferroelectric_flow.json```### 2. Job ExecutionThe 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 PolarizationThe 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.## ExamplesRun the example demonstrating the DAG generation for Barium Titanate (BaTiO$_3$).```bash# Env: atomate2-agentcd .agents/skills/mat-dft-ferroelectric/examples/BaTiO3python ../../scripts/generate_inputs.py --output batio3_flow.json```## Constraints- **Environments**: Scripts require the `atomate2-agent` 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](https://doi.org/10.1103/PhysRevB.47.1651)---**Author:** Bowen Deng**Contact:** [GitHub](https://github.com/learningmatter-mit)

Frequently asked questions

Mat Dft Ferroelectric