Agent skill

Mat Dielectric Response

by learningmatter-mit in learningmatter-mit/AtomisticSkills

Calculate frequency-dependent dielectric response using atomate2 OpticsMaker and VASP.

MITAuto-check passed

Install Mat Dielectric Response

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

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

GitHub CLI
$ gh skill install learningmatter-mit/AtomisticSkills mat-dielectric-response --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-dielectric-response .claude/skills/mat-dielectric-response && 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-dielectric-response
GitHub stars
176
Token cost
~1.5k tokens
SKILL.md length
478 words
Files
4 (incl. scripts)
Skills in repo
129
Repo updated
First seen
Licence
MIT

At a glance

Calculate frequency-dependent dielectric response using atomate2 OpticsMaker and VASP.

  • Works in 4 steps: Obtain or Prepare the Input Structure → Run the Optics Workflow → Post-Process and Visualize Results → …
  • SKILL.md covers Goal, Instructions, Examples and Constraints
  • Runs Python scripts from its folder

What it does

Mat Dielectric Response is an agent skill from learningmatter-mit/AtomisticSkills. Calculate frequency-dependent dielectric response using atomate2 OpticsMaker and VASP.

Its SKILL.md is about 1.5k tokens, which your agent loads only when the skill is triggered. The skill folder holds 5 other files, including scripts (for example `examples/README.md` and `scripts/plot_dielectric.py`).

It works with Model Context Protocol. 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-dielectric-response”

Requirements

  • Python 3

Workflow steps

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

  1. Obtain or Prepare the Input Structure
  2. Run the Optics Workflow
  3. Post-Process and Visualize Results
  4. Manual Inspection of Outputs

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

    No URLs in SKILL.md.

    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 Dielectric Response loads about 1.5k tokens when it runs. Until then it costs about 28 tokens; SKILL.md has 478 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it
~28
When it runs · the whole SKILL.md, loaded when a task matches
~1.5k

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). 478 words, ~1,538 tokens.

Download SKILL.mdSave it as .claude/skills/mat-dielectric-response/SKILL.md (or your agent's skills folder). This skill also uses 3 other files; get the full folder from GitHub.
name
mat-dielectric-response
description
Calculate frequency-dependent dielectric response using atomate2 OpticsMaker and VASP.
metadata.category
materials
metadata.venv
cpu

Dielectric Response

<!-- mcp-tools-note -->

[!NOTE] Steps written server.tool are MCP tool calls: base.search_materials_project_by_formula is the search_materials_project_by_formula tool of the base server (mcp__base__search_materials_project_by_formula, or mcp__plugin_atomistic-skills_base__search_materials_project_by_formula when installed as a plugin). Without a connected server, run the same tools from the shell. Tools named in one command share a process, so a model loaded by load_model stays loaded:

bash
${CLAUDE_SKILL_DIR}/../../venv/run cpu python -m src.mcp_server.cli base search_materials_project_by_formula key=value
${CLAUDE_SKILL_DIR}/../../venv/run cpu python -m src.mcp_server.cli atomate2 run_atomate2_vasp_calculation key=value

Goal

To calculate the frequency-dependent dielectric response of a crystalline material using atomate2's OpticsMaker and VASP. This includes:

  • The independent-particle real and imaginary dielectric functions
  • Optical spectra written by the VASP optics workflow
  • Post-processing and visualization of the dielectric response

This skill is based on atomate2's optics workflow, which is a flow maker analogous to the band structure workflow.

Instructions

1. Obtain or Prepare the Input Structure

Start with a well-relaxed crystalline structure in CIF or POSCAR format. You can:

[!IMPORTANT] The optics workflow assumes a good relaxed bulk structure. Relax the structure first if needed; poor structures will give unreliable optical spectra.

2. Run the Optics Workflow

Use the atomate2 MCP tool with calculation_type="optics":

python
atomate2.run_atomate2_vasp_calculation(
    structures_path="structure.cif",        # Input structure file
    output_dir="./optics_results",          # Output directory
    calculation_type="optics",              # Atomate2 optics workflow
    preset_type="omat",                     # VASP preset (omat, mp, matpes-pbe, matpes-r2scan)
    execution_mode="remote",                # "local" or "remote"
    remote_settings={                       # Required for remote execution
        "project": "<your_jobflow_project>",
        "worker": "<your_worker>"
    }
)

The workflow automatically:

  1. Runs a static calculation to obtain the charge density
  2. Runs the optics calculation to compute the dielectric spectrum

If you need to tune optics settings such as NBANDS, NEDOS, or CSHIFT, pass them through config:

python
atomate2.run_atomate2_vasp_calculation(
    structures_path="structure.cif",
    output_dir="./optics_results",
    calculation_type="optics",
    preset_type="omat",
    config={
        "NBANDS": 64,
        "NEDOS": 2000,
        "CSHIFT": 0.1,
    },
    execution_mode="local"
)
3. Post-Process and Visualize Results

After the calculation completes, parse the results and generate a dielectric-response plot:

bash
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/scripts/plot_dielectric.py \
    optics_results \
    --output dielectric_function.png \
    --mode average

The script will:

  • Parse vasprun.xml(.gz) from the atomate2 optics job
  • Extract the dielectric spectrum
  • Plot the real and imaginary dielectric response

For anisotropic systems, plot the diagonal tensor components separately:

bash
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/scripts/plot_dielectric.py \
    optics_results \
    --output dielectric_components.png \
    --mode diagonal
Show full SKILL.md (184 more words)Show less
4. Manual Inspection of Outputs

If you want to inspect the raw VASP outputs directly, check:

  • vasprun.xml or vasprun.xml.gz
  • OUTCAR

Search OUTCAR for:

  • frequency dependent IMAGINARY DIELECTRIC FUNCTION
  • frequency dependent REAL DIELECTRIC FUNCTION
  • MACROSCOPIC STATIC DIELECTRIC TENSOR

If you need the static dielectric tensor rather than the frequency-dependent spectrum, search OUTCAR for MACROSCOPIC STATIC DIELECTRIC TENSOR.

Examples

Silicon Carbide Optical Dielectric Response
python
# 1. Prepare a relaxed SiC structure

# 2. Run optics workflow
atomate2.run_atomate2_vasp_calculation(
    structures_path="SiC.cif",
    output_dir="./SiC_optics",
    calculation_type="optics",
    preset_type="omat",
    config={
        "NBANDS": 64,
        "NEDOS": 2000,
        "CSHIFT": 0.1,
    },
    execution_mode="local"
)

# 3. Plot results
${CLAUDE_SKILL_DIR}/../../venv/run cpu python ${CLAUDE_SKILL_DIR}/scripts/plot_dielectric.py \
    SiC_optics \
    --output SiC_dielectric.png \
    --mode average

See examples/ for a SiC dielectric-response tutorial and example plot.

Constraints

  • Structure Requirements: Input must be a well-relaxed crystalline structure.
  • Workflow Scope: This skill covers atomate2's OpticsMaker workflow for the frequency-dependent dielectric function.
  • Local-Field Effects: Advanced manual ALGO=CHI local-field corrections are not part of the atomate2 optics workflow documented here.
  • VASP Setup: Requires properly configured VASP and pseudopotentials.
  • Atomate2 Setup: Requires atomate2, jobflow, and either local or remote execution configuration.
  • Environments:
    • Optics calculation: cpu
    • Post-processing scripts: cpu
  • Convergence:
    • Increase NBANDS until the optical spectrum is converged over the energy range of interest
    • Check sensitivity to NEDOS, CSHIFT, and k-point density
  • Band-Gap Limitation: Semi-local DFT typically underestimates the absorption onset; use hybrid functionals or beyond-DFT methods for quantitative spectra.

Author: ChazzBM3 Contact: musgrave@caltech.edu

© 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-dielectric-response of learningmatter-mit/AtomisticSkills.

  • SKILL.md
  • examples/README.md
  • examples/SiC_dielectric_response.png
  • scripts/plot_dielectric.py

Open the folder on GitHubat commit 6257444

Compare with similar skills

Mat Dielectric Response 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 Dielectric Response compared with similar skills
SkillStarsUsed inTokensAuto-checkLicenceRepo updated
Mat Dielectric Response this skilllearningmatter-mit/AtomisticSkills176—~1.5kAutomated safety check: PassMIT
MCP Server Builderanthropics/skills180k64 repos~2.3kAutomated safety check: PassApache-2.0
MCP Server BuildershareAI-lab/learn-claude-code78k5 repos~1.2kAutomated safety check: PassMIT
MCP Integration for Pluginsanthropics/claude-plugins-official38k11 repos~3.1kAutomated safety check: PassApache-2.0
Figma use_figma Plugin API Ruleswarpdotdev/warp65k4 repos~4.4kAutomated safety check: PassAGPL-3.0
Stitch to Remotion Walkthrough Videosgoogle-labs-code/stitch-skills8.4k6 repos~3.2kAutomated safety check: NotesApache-2.0

Similar skills

  • MCP Server Builder

    anthropics/skills

    Official

    Guides the design and implementation of Model Context Protocol servers in TypeScript or Python, from tool naming and error messages to evaluation.

    180k GitHub starsUsed in 64 repos~2.3k tokens
    Agent WorkflowsAuto-check passed
  • MCP Server Builder

    shareAI-lab/learn-claude-code

    Walks through building MCP servers in Python or TypeScript that expose tools, resources and prompts to Claude, with templates, registration and testing.

    78k GitHub starsUsed in 5 repos~1.2k tokens
    Agent WorkflowsAuto-check passed
  • MCP Integration for Plugins

    anthropics/claude-plugins-official

    Official

    Explains how to bundle Model Context Protocol servers in a Claude Code plugin, covering config files, stdio, SSE, HTTP and WebSocket server types, and authentication.

    38k GitHub starsUsed in 11 repos~3.1k tokens
    Agent WorkflowsAuto-check passed
  • Required groundwork before any use_figma call: the rules and reference files for running JavaScript in a Figma file through the Plugin API without common failures.

    65k GitHub starsUsed in 4 repos~4.4k tokens
    Frontend & DesignAuto-check passed
  • Stitch to Remotion Walkthrough Videos

    google-labs-code/stitch-skills

    Official

    Builds walkthrough videos from Stitch design projects using Remotion, with transitions, zoom effects and text overlays on each screen.

    8.4k GitHub starsUsed in 6 repos~3.2k tokens
    Media & CreativeAuto-check: notes
  • MCP Development

    coollabsio/coolify

    A skill your agent uses for Laravel MCP development. An agent skill from coollabsio/coolify.

    63k GitHub starsUsed in 1 repo~949 tokens
    Frontend & DesignAuto-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 Dielectric Response

What does Mat Dielectric Response do?

Calculate frequency-dependent dielectric response using atomate2 OpticsMaker and VASP. Mat Dielectric Response is an agent skill from learningmatter-mit/AtomisticSkills. Calculate frequency-dependent dielectric response using atomate2 OpticsMaker and VASP.

How do I install Mat Dielectric Response in Claude Code?

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

How do I install Mat Dielectric Response in Codex?

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

Can I use Mat Dielectric Response 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-dielectric-response -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-dielectric-response, .gemini/skills/mat-dielectric-response, .github/skills/mat-dielectric-response and .opencode/skills/mat-dielectric-response in your project.

What does Mat Dielectric Response need to run?

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

Does Mat Dielectric Response access the network?

SKILL.md contains no URLs. Any network use would come from the scripts or tools the agent runs. This is read from the text; nothing was executed.

Is Mat Dielectric Response 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 Dielectric Response use?

Mat Dielectric Response 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 Dielectric Response use?

About 1.5k tokens (SKILL.md is roughly 6.2k 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 Dielectric Response?

Skills that share tags, products or a category with Mat Dielectric Response: MCP Server Builder (anthropics/skills, 180k stars), MCP Server Builder (shareAI-lab/learn-claude-code, 78k stars), MCP Integration for Plugins (anthropics/claude-plugins-official, 38k stars) and Figma use_figma Plugin API Rules (warpdotdev/warp, 65k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Mat Dielectric Response?

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.