mat-structure-novelty

mat-structure-novelty is a skill for Claude Code, Codex from learningmatter-mit/AtomisticSkills. It costs 27 tokens per session (886 once invoked), scanned A, original, MIT.

Determine if a given structure matches known experimental or theoretical structures, or compare two user-provided structures.

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

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 mat-structure-novelty

README.md
[![agentmods](https://agentmods.dev/badge/skills/learningmatter-mit/atomisticskills/mat-structure-novelty.svg)](https://agentmods.dev/skills/learningmatter-mit/atomisticskills/mat-structure-novelty)
Your own site
<a href="https://agentmods.dev/skills/learningmatter-mit/atomisticskills/mat-structure-novelty"><img src="https://agentmods.dev/badge/skills/learningmatter-mit/atomisticskills/mat-structure-novelty.svg" alt="Measured on agentmods" height="20"></a>
Per session 27 Skills are progressive disclosure: only the name and description are preloaded; the body loads when the skill is used.
When invoked 886 The whole file, excluding the scripts and references it only reads on demand.
Security scan A 0 findings. Scan, not verified.
Origin unknown 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 $0.00027 $0.00886
Opus 5 $0.00014 $0.00443
Sonnet 5 $0.00005 $0.00177
Haiku 4.5 $0.00003 $0.00089

Measured today against content hash cce6b46f09a1, method: parsed. Prices are Anthropic first-party input rates as of 2026-08-30, from the pricing page.

Security

Grade A, and why

mat-structure-novelty 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 today.

The scan reads SKILL.md. This mod also ships 1 executable file (scripts/match_structure.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-structure-novelty/SKILL.md · 70 lines

How it starts

The opening of the file, as written. The whole thing — 70 lines — stays where its author put it; the contents beside it link to each section on GitHub.

mat-structure-novelty

Goal

To determine whether a user-provided structure (or list of structures) has been previously reported. This is done by matching the target structure against:

  1. Known polymorphs in the Materials Project (MP). MP entries contain theoretical tags, and experimental structures will overlap with the Inorganic Crystal Structure Database (ICSD).
  2. Any arbitrary candidate structure(s) provided by the user.

Instructions

Step 1: Execute Direct Novelty Check

Use the match_structure.py script to perform a symmetry-aware structural comparison. The script accepts a single target CIF or an entire directory of targets to run in bulk.

Option A: Automatic Materials Project Matching (Default) If you do not pass a second argument, the script will automatically query the Materials Project API for all theoretical and experimental polymorphs corresponding to the target formulas, and match your structures against them:

# Env: base-agent
python .agents/skills/mat-structure-novelty/scripts/match_structure.py generated_cifs/ --output batch_results.json

Option B: Local Candidate Matching If you want to match against a specific subset of structures (like a local ICSD dump) or just compare two specific structures, pass the explicitly downloaded candidates directory or file:

# Env: base-agent
python .agents/skills/mat-structure-novelty/scripts/match_structure.py target_structure_1.cif target_structure_2.xyz --output match_results.json

Literature Fallback (Novel/Unmatched Structures): If the script fails to find any structural match among the candidates in the Materials Project, you should perform a literature search to see if the material has been synthesized. When searching the literature for the structure, ONLY use the composition as input (for example, "Li3ZrCl6" or "Li3InCl6"). Do not include the space group or crystal system in the search query, as papers often do not index those exact terms in searchable abstracts. After finding papers that report the composition, you must read the paper and compare the structure described in the literature with your candidate polymorph to determine if they match.

[!IMPORTANT] If a literature match is reported but the full text is not available (Open Access = False) and you are unable to definitively read the paper to confirm the exact reported structure matches yours, you MUST explicitly tell the user that "literature full text is not available and the structure cannot be conclusively confirmed".

Read the full file on GitHub · 70 lines

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. today First seen · 70 lines · 27 tokens per session scan A cce6b46f09a1

Subscribe to this mod's changes

mat-structure-novelty is a skill published in the GitHub repository learningmatter-mit/AtomisticSkills (158 stars, last pushed yesterday), licensed MIT. It adds 27 tokens to every session and 886 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 2026-09-03.

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