materials

materials is a skill for Claude Code, Codex from Zaoqu-Liu/ScienceClaw. It costs 0 tokens per session (311 once invoked), scanned A, original, MIT.

A computational materials-science workflow for simulating materials and predicting their properties. It works with tools and databases used to study atoms, molecules, and crystal structures.

In plain words
What is it for?
Use it for electronic, mechanical, optical, thermodynamic, and structural calculations, materials database searches, and machine-learning predictions.
Why use it?
It helps researchers screen many candidate materials and estimate their properties before experimental testing.

Skill for Claude CodeCodex

Written for no agent in particular: nothing here depends on one.

Good fit Use it for electronic, mechanical, optical, thermodynamic, and structural calculations, materials database searches, and machine-learning predictions.

Compare 6 skills from other repositories ↓
Install with agentmods
npx agentmods add skills/zaoqu-liu/scienceclaw/materials
Install

Getting it into your agent

One page per mod, every tool's command on it. A separate URL per tool would split the same page into five that compete with each other.

Any agent
npx skills add Zaoqu-Liu/ScienceClaw --skill materials
Clone the repo
git clone --depth 1 https://github.com/Zaoqu-Liu/ScienceClaw

Made for: Claude Code, Codex.

Wrote this? Show the measurements

A badge with what this costs and how it scanned, read live from this page, so it follows the numbers instead of freezing them. Markdown for a README, HTML for a documentation site or a project page.

agentmods badge for materials

README.md
[![agentmods](https://agentmods.dev/badge/skills/zaoqu-liu/scienceclaw/materials/github.svg)](https://agentmods.dev/skills/zaoqu-liu/scienceclaw/materials)
Your own site
<a href="https://agentmods.dev/skills/zaoqu-liu/scienceclaw/materials"><img src="https://agentmods.dev/badge/skills/zaoqu-liu/scienceclaw/materials/github.svg" alt="Measured on agentmods" height="20"></a>

Or the 80×15 button, for a site that already has a row of RSS and ATOM ones. Only the verdict fits; the numbers stay here.

agentmods 80×15 button for materials

Your own site · 80×15
<a href="https://agentmods.dev/skills/zaoqu-liu/scienceclaw/materials"><img src="https://agentmods.dev/badge/skills/zaoqu-liu/scienceclaw/materials.svg" alt="Reviewed on agentmods" width="80" height="20"></a>
Per session 0 Skills are progressive disclosure: only the name and description are preloaded; the body loads when the skill is used.
When invoked 311 The whole file, excluding the scripts and references it only reads on demand.
Security scan A 0 findings. A grade says what 26 rules found in the file — not that it is safe.
Origin original No closer match found in the catalogue.
Token cost

What it costs to keep this loaded

Counted locally with the o200k_base tokenizer, which is exact for GPT models; Claude uses its own tokenizer and its counts differ. Treat this as one consistent yardstick across the catalogue rather than a bill. Prices are per million input tokens.

ModelPer sessionOnce invoked
Fable 5.1 $0.00000 $0.00311
Opus 5 $0.00000 $0.00156
Sonnet 5 $0.00000 $0.00062
Haiku 4.5 $0.00000 $0.00031

Measured 7d ago against content hash f0a398f5d653, method: parsed. Prices are Anthropic first-party input rates as of 2026-09-10, from the pricing page.

Security

Grade A, and why

materials scanned grade A with 0 findings against 26 rules in 11 categories — prompt injection, anti-refusal, data exfiltration, privilege escalation, supply chain, agent snooping, system-prompt leakage, SSRF and excessive agency — measured 7d ago.

A static scan of the body, not an audit. Every finding is printed with the line that produced it so you can judge whether it matters here. A mod is markdown that instructs an agent; that is exactly why what it instructs is worth reading.

Nothing flagged

None of the 26 patterns this scan looks for appear in this file: no shell pipes, no recursive deletes, no credential paths, no hidden text, no instruction-override or anti-refusal phrasing, no agent-config snooping. That is not a guarantee, it is the absence of the things that are checkable.

skills/materials/SKILL.md · 43 lines

What it actually says

Materials Science

Overview

Computational materials science, simulation, and property prediction.

Key Tools

  • VASP: Density functional theory (DFT) calculations
  • Gaussian: Quantum chemistry
  • LAMMPS: Molecular dynamics
  • Pymatgen: Python materials genomics
  • ASE: Atomic simulation environment
  • Materials Project API: Materials property database

Common Workflows

DFT Property Calculation

  1. Structure optimization (VASP/Gaussian)
  2. Electronic structure (band structure, DOS)
  3. Mechanical properties (elastic constants)
  4. Optical properties (dielectric function)
  5. Thermodynamic properties (phonon, free energy)

Materials Screening

  1. Query databases (Materials Project, AFLOW, OQMD)
  2. Filter by target properties
  3. DFT verification of candidates
  4. Experimental validation

Machine Learning for Materials

  • Crystal graph neural networks (CGCNN, MEGNet)
  • Composition-based models (Magpie, Roost)
  • Active learning for experimental design
  • Transfer learning from large pre-trained models

Databases

Database Content Access
Materials Project 150K+ inorganic materials Free API
AFLOW 3.5M+ material entries Free API
ICSD Crystal structures Subscription
COD Open crystal structures Free
Citrination Materials data platform Free tier
Changes

What this file has done since we first saw it

Hashed on every crawl. A supply-chain change to an agent config is a question of when, not whether, so the history is kept rather than the latest state alone.

  1. 7d ago First seen · 43 lines · 0 tokens per session scan A f0a398f5d653

Subscribe to this mod's changes

materials is a skill published in the GitHub repository Zaoqu-Liu/ScienceClaw (60 stars, last pushed 5mo ago), licensed MIT. It costs nothing until one of its globs matches a file; then it loads 311 tokens. A static security scan graded it A with 0 findings. No closer match exists in the catalogue, so it is treated as the original; first seen 2026-09-03.

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