mat-amorphization

A molecular-dynamics procedure for creating disordered, glass-like structures from crystal structures. It heats the crystal until it melts, holds it there, and cools it quickly to preserve the disorder.

In plain words
What is it for?
Use it to prepare amorphous simulation structures through a melt-and-cool process, including supercell setup, melting, equilibration, and quenching.
Why use it?
It provides a defined way to model amorphous materials when the available starting structure is crystalline.

Skill for Claude CodeCodex

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.

agentmods
npx agentmods add skills/learningmatter-mit/atomisticskills/mat-amorphization
Any agent
npx skills add learningmatter-mit/AtomisticSkills --skill mat-amorphization
Clone the repo
git clone --depth 1 https://github.com/learningmatter-mit/AtomisticSkills

Made for: Claude Code, Codex.

Per session 23 Skills are progressive disclosure: only the name and description are preloaded; the body loads when the skill is used.
When invoked 1,165 The whole file, excluding the scripts and references it only reads on demand.
Security scan A 0 findings. Scan, not verified.
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 $0.00023 $0.01165
Opus 5 $0.00012 $0.00583
Sonnet 5 $0.00005 $0.00233
Haiku 4.5 $0.00002 $0.00117

Measured 2d ago against content hash 6666ff7b1498, method: parsed. Prices are Anthropic first-party input rates as of 2026-08-30, from the pricing page.

Security

Grade A, and why

mat-amorphization 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 2d ago.

The scan reads SKILL.md. This mod also ships 2 executable files (scripts/analyze_amorphous.py, scripts/prep_supercell.py), listed below but not scanned — reading those needs a real analyzer, not pattern matching.

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.

.agents/skills/mat-amorphization/SKILL.md · 76 lines

How it starts

The opening of the file, as written. The whole thing — 76 lines — stays where its author put it; the contents beside it link to each section on GitHub.

Amorphorization

Goal

To generate disordered, amorphous structures from crystalline inputs using molecular dynamics (MD). This is achieved through a "melt-quench" protocol, where the material is heated above its melting point and then rapidly cooled to "freeze" the liquid-like disorder.

Protocol: Melt-Quench

The standard Computational amorphization protocol involves:

  1. Supercell Setup: The system must be large enough to avoid spurious periodicity effects in the amorphous state. Generally, $>100$ atoms is recommended.
  2. Melting (Stage A): Heat the system to $T_{melt}$. $T_{melt}$ should be significantly higher than the experimental melting point (often 1000K higher) to ensure rapid loss of crystalline memory within MD timescales.
  3. Equilibration (Stage A/B): Maintain the liquid at $T_{melt}$ for several picoseconds to ensure structural randomized.
  4. Quenching (Stage B): Cool the system linearly to the target temperature (e.g., 300K).
    • Cooling Rate: A critical parameter. Typical MD cooling rates are $1-10$ K/ps ($10^{12}-10^{13}$ K/s). Slower rates yield more stable, realistic amorphous structures but are computationally expensive.
  5. Annealing/Equilibration (Stage C): Relax the density and local structure at the target temperature.
  6. Quenched/Static Relaxation (Stage D): Perform a final geometry optimization (0K) to find the local energy minimum of the amorphous state.

Instructions

1. Preparation

  • Supercell: Use the prep_supercell.py helper script. By default, it generates an orthorhombic conventional supercell with approximately 100 atoms, ensuring a robust starting point for amorphization.
python .agents/skills/mat-amorphization/scripts/prep_supercell.py --input crystalline.cif --output supercell.cif
  • Foundation Potential: Select a robust model like MACE-MP-large or CHGNet using the mcp_mace_load_model (or similar) tool.

2. Execution (The Melt-Quench Cycle)

Amorphization is performed by calling the run_md tool in a sequence:

Read the full file on GitHub · 76 lines

Files

What ships with it

6 files beside SKILL.md in the same directory: the scripts, references and assets a skill reads on demand. Not counted in the per-session cost; read them before you install if any of them is executable.

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. 2d ago First seen · 76 lines · 23 tokens per session scan A 6666ff7b1498

Subscribe to this mod's changes

mat-amorphization is a skill published in the GitHub repository learningmatter-mit/AtomisticSkills (154 stars, last pushed 7d ago), licensed MIT. It adds 23 tokens to every session and 1,165 once invoked, about $0.0001 per session on Opus 5. 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 2026-08-30.

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