Agent skill

Heterostructure

A skill your agent uses when the user asks to build a heterostructure, interface, van der Waals stack, substrate-film system, or lattice-matched bilayer from two different materials.

AGPL-3.0Auto-check passed

Install Heterostructure

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill heterostructure -a claude-code

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

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG heterostructure --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/Hello-QM/catgo-LRG.git skills-src && mkdir -p .claude/skills && cp -r skills-src/.claude/skills/structure-heterostructure .claude/skills/heterostructure && 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/

Paste into Claude Code

Install the "heterostructure" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/structure-heterostructure into .claude/skills/heterostructure/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "heterostructure", then confirm the skill loads.

Claude Code copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

$skill-installer

$skill-installer install https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/structure-heterostructure

Type this inside Codex. $skill-installer <name> installs a curated skill from openai/skills. The installer writes to $CODEX_HOME/skills (default ~/.codex/skills). Restart Codex if the skill does not show up.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill heterostructure -a codex

Project install goes to .agents/skills/; add -g for ~/.codex/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG heterostructure --agent codex

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .agents/skills && cp -r skills-src/.claude/skills/structure-heterostructure .agents/skills/heterostructure && rm -rf skills-src

Use ~/.agents/skills/ instead of .agents/skills for a personal install.

Codex skills documentation · loads skills from .agents/skills/

Paste into Codex

Install the "heterostructure" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/structure-heterostructure into .agents/skills/heterostructure/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "heterostructure", then confirm the skill loads.

Codex copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill heterostructure -a cursor

Project install goes to .agents/skills/; add -g for ~/.cursor/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG heterostructure --agent cursor

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/.claude/skills/structure-heterostructure .cursor/skills/heterostructure && rm -rf skills-src

Use ~/.cursor/skills/ instead of .cursor/skills for a personal install.

Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/

Paste into Cursor

Install the "heterostructure" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/structure-heterostructure into .cursor/skills/heterostructure/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "heterostructure", then confirm the skill loads.

Cursor copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

gemini skills install

$ gemini skills install https://github.com/Hello-QM/catgo-LRG.git --path .claude/skills/structure-heterostructure

--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill heterostructure -a gemini-cli

Project install goes to .agents/skills/; add -g for ~/.gemini/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG heterostructure --agent gemini-cli

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/.claude/skills/structure-heterostructure .gemini/skills/heterostructure && rm -rf skills-src

Use ~/.gemini/skills/ instead of .gemini/skills for a personal install, then run /skills reload.

Gemini CLI skills documentation · loads skills from .gemini/skills/, .agents/skills/

Paste into Gemini CLI

Install the "heterostructure" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/structure-heterostructure into .gemini/skills/heterostructure/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "heterostructure", then confirm the skill loads.

Gemini CLI copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG heterostructure

Installs for Copilot at project scope by default; add --scope user for a personal install. Preview a skill first with gh skill preview. Needs GitHub CLI 2.90.0 or later (public preview).

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill heterostructure -a github-copilot

Project install goes to .agents/skills/; add -g for ~/.copilot/skills/.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .github/skills && cp -r skills-src/.claude/skills/structure-heterostructure .github/skills/heterostructure && rm -rf skills-src

Use ~/.copilot/skills/ instead of .github/skills for a personal install. Commit .github/skills so cloud agent and code review can use it.

GitHub Copilot skills documentation · loads skills from .github/skills/, .claude/skills/, .agents/skills/

Paste into GitHub Copilot

Install the "heterostructure" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/structure-heterostructure into .github/skills/heterostructure/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "heterostructure", then confirm the skill loads.

GitHub Copilot copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

skills CLI

$ npx skills add Hello-QM/catgo-LRG --skill heterostructure -a opencode

OpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.

GitHub CLI

$ gh skill install Hello-QM/catgo-LRG heterostructure --agent opencode

Project scope by default (.agents/skills/); add --scope user for a personal install.

Manual copy

$ git clone --depth 1 https://github.com/Hello-QM/catgo-LRG.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/.claude/skills/structure-heterostructure .opencode/skills/heterostructure && rm -rf skills-src

Use ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.

OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/

Paste into OpenCode

Install the "heterostructure" agent skill from https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/structure-heterostructure into .opencode/skills/heterostructure/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "heterostructure", then confirm the skill loads.

OpenCode copies the folder itself, the same result as the manual copy. Check what it changed before you commit it.

Facts

Skill name: heterostructure
GitHub stars: 205
Token cost: ~1.7k tokens
SKILL.md length: 506 words
Files: 1
Skills in repo: 75
Repo updated: Sep 22, 2026
First seen: Oct 7, 2026
Licence: AGPL-3.0

At a glance

A skill your agent uses when the user asks to build a heterostructure, interface, van der Waals stack, substrate-film system, or lattice-matched bilayer from two different materials.

Works in 5 steps: Fetch both materials → Search for lattice matches → Build the interface → …
The user asks to build a heterostructure
SKILL.md covers Overview, MCP Tools, Complete Workflow: TiO2/Pt… and Tolerance Guidelines, plus 1 more section
Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md

What it does

Heterostructure is an agent skill from Hello-QM/catgo-LRG. Use when the user asks to build a heterostructure, interface, van der Waals stack, substrate-film system, or lattice-matched bilayer from two different materials.

Its SKILL.md is about 1.7k tokens, which your agent loads only when the skill is triggered. It is a single SKILL.md file with no bundled scripts.

The repository describes itself as: AI-driven workbench for computational materials science — interactive 3D structure viewer, natural-language CatBot assistant, visual DAG workflow engine, HPC job submission… The licence is AGPL-3.0.

When your agent uses it

The user asks to build a heterostructure
Van der Waals stack
Substrate-film system
Lattice-matched bilayer from two different materials

Example prompts

“/heterostructure”

Workflow steps

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

Fetch both materials
Search for lattice matches
Build the interface
Verify
Relax the interface

What it can do on your machine

Read from SKILL.md and the folder at commit fd6291b. 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
No scripts in the folder and no shell commands in SKILL.md (its code samples are json).
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

Heterostructure loads about 1.7k tokens when it runs. Until then it costs about 45 tokens; SKILL.md has 506 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it: ~45
When it runs · the whole SKILL.md, loaded when a task matches: ~1.7k

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); files beside SKILL.md are not scanned.

SKILL.md

The full file from Hello-QM/catgo-LRG at commit fd6291b, republished under its AGPL-3.0 licence (© Hello-QM). 506 words, ~1,708 tokens.

Download SKILL.mdSave it as .claude/skills/heterostructure/SKILL.md (or your agent's skills folder).

name: heterostructure
description: Use when the user asks to build a heterostructure, interface, van der Waals stack, substrate-film system, or lattice-matched bilayer from two different materials.

Heterostructure Assembly

Overview

A heterostructure is a layered stack of two different materials joined at an interface. The Zur-McGill (ZSL) algorithm finds superlattice matches that minimize lattice mismatch between substrate and film.

Common applications:

Catalysis: oxide support + metal film (TiO2/Pt, Al2O3/Pd)
Electronics: semiconductor junctions (GaAs/AlAs, Si/Ge)
2D vdW stacks: graphene/hBN, MoS2/WSe2
Energy: electrode/electrolyte interfaces for batteries
Photocatalysis: type-II heterojunctions for charge separation

MCP Tools

catgo_hetero_search -- Find lattice-matched superlattices

json

{"tool": "catgo_hetero_search", "arguments": {
  "substrate": {"<pymatgen structure dict>": "..."},
  "film": {"<pymatgen structure dict>": "..."},
  "params": {
    "substrate_miller": [0, 0, 1],
    "film_miller": [0, 0, 1],
    "max_area": 400,
    "max_area_ratio_tol": 0.09,
    "max_length_tol": 0.09,
    "max_angle_tol": 0.09,
    "max_results": 20,
    "mode": "bulk"
  }
}}

Returns matches sorted by area, with available terminations for each match.

Parameter	Description	Default
`substrate`	Substrate structure dict	(required)
`film`	Film structure dict	(required)
`substrate_miller`	Substrate surface orientation	[0,0,1]
`film_miller`	Film surface orientation	[0,0,1]
`max_area`	Maximum supercell area (A^2)	400
`max_area_ratio_tol`	Area ratio tolerance	0.09
`max_length_tol`	Length mismatch tolerance	0.09
`max_angle_tol`	Angle mismatch tolerance	0.09
`max_results`	Max number of matches to return	20
`mode`	`"bulk"` or `"slab"` input mode	"bulk"

catgo_hetero_build -- Build the interface

json

{"tool": "catgo_hetero_build", "arguments": {
  "substrate": {"<pymatgen structure dict>": "..."},
  "film": {"<pymatgen structure dict>": "..."},
  "match": {"match_id": 0},
  "termination_index": 0,
  "params": {
    "gap": 2.0,
    "vacuum": 20.0,
    "substrate_thickness": 10.0,
    "film_thickness": 10.0,
    "twist_angle": 0.0
  }
}}

Parameter	Description	Default
`match`	Match from search results (`match_id`)	(required)
`termination_index`	Which termination to use	0
`gap`	Interface gap in Angstroms	2.0
`vacuum`	Vacuum above the slab in Angstroms	20.0
`substrate_thickness`	Substrate slab thickness	10.0
`film_thickness`	Film slab thickness	10.0
`twist_angle`	In-plane rotation of the film	0.0

catgo_hetero_build_intermat -- One-step build (JARVIS pipeline)

An alternative builder that does search + build in one step using the intermat/JARVIS method. Useful when you want a quick result without separately inspecting matches.

json

{"tool": "catgo_hetero_build_intermat", "arguments": {
  "substrate": {"<pymatgen structure dict>": "..."},
  "film": {"<pymatgen structure dict>": "..."},
  "params": {
    "substrate_miller": [0, 0, 1],
    "film_miller": [0, 0, 1],
    "separation": 3.0,
    "vacuum": 25.0
  }
}}

Router: `/heterostructure/search` (POST), `/heterostructure/build` (POST), `/heterostructure/build-intermat` (POST), and more

Additional endpoints: /batch-build, /build-manual, /search-lateral, /build-lateral, /grid-scan.

Complete Workflow: TiO2/Pt Interface

Step 1: Fetch both materials

json

{"tool": "catgo_fetch", "arguments": {
  "action": "crystal", "formula": "TiO2", "source": "mp"
}}

Save this structure, then fetch the second:

json

{"tool": "catgo_fetch", "arguments": {
  "action": "crystal", "formula": "Pt", "source": "mp"
}}

Step 2: Search for lattice matches

json

{"tool": "catgo_hetero_search", "arguments": {
  "substrate": "<TiO2 structure>",
  "film": "<Pt structure>",
  "params": {
    "substrate_miller": [1, 1, 0],
    "film_miller": [1, 1, 1],
    "max_area": 200
  }
}}

Review the returned matches. Each lists:

Superlattice area
Strain (length and angle mismatch)
Available terminations (e.g., O-terminated vs Ti-terminated)

Step 3: Build the interface

Select the best match (smallest area with acceptable strain):

json

{"tool": "catgo_hetero_build", "arguments": {
  "substrate": "<TiO2 structure>",
  "film": "<Pt structure>",
  "match": {"match_id": 0},
  "termination_index": 0,
  "params": {
    "gap": 2.5,
    "vacuum": 20.0,
    "substrate_thickness": 12.0,
    "film_thickness": 10.0
  }
}}

Step 4: Verify

json

{"tool": "catgo_view", "arguments": {"action": "get_state"}}

Check: correct interface geometry, appropriate vacuum, no overlapping atoms at the interface.

Show full SKILL.md (201 more words)Show less

Step 5: Relax the interface

json

{"tool": "catgo_workflow_engine", "arguments": {
  "action": "create", "params": {"name": "TiO2-Pt interface relax"}
}}

json

{"tool": "catgo_workflow_engine", "arguments": {
  "action": "add_task", "params": {
    "workflow_id": "<wf_id>",
    "task_type": "geo_opt",
    "params": {"software": "vasp", "ENCUT": 520,
               "system_name": "TiO2-Pt interface"}
  }
}}

Tolerance Guidelines

Mismatch Level	Tolerance Values	Use Case
Tight	0.03	Epitaxial growth, accurate interfaces
Standard	0.09	General screening, most applications
Loose	0.15	Exploratory, when few matches found

Tighter tolerances produce fewer but higher-quality matches. Loosen tolerances if no matches are found, or increase max_area.

Common Pitfalls

Both substrate and film must be bulk crystals (not slabs). The builder cuts slabs internally based on the Miller indices you specify.
Large max_area values (> 500 A^2) can produce structures with thousands of atoms. Start small and increase if needed.
The gap parameter controls the initial interface distance before relaxation. Too small (< 1.5 A) causes atomic overlap; too large (> 4 A) may not capture interface bonding.
Always relax the interface with DFT. The as-built structure has ideal geometry that does not reflect real interface reconstruction.
For oxide/metal interfaces, use DFT+U on the oxide side. The metal does not need U corrections.
Van der Waals corrections (DFT-D3) are important for weakly bonded interfaces (2D/2D stacks, vdW heterostructures).
Strain from lattice mismatch is applied to the film by default. For large mismatches (> 5%), the film may be significantly distorted. Consider if this is physically reasonable.

Files

Just SKILL.md in .claude/skills/structure-heterostructure of Hello-QM/catgo-LRG.

Open the folder on GitHubat commit fd6291b

Compare with similar skills

Heterostructure 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.

Heterostructure compared with similar skills
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Sci Fi Interfacesickn33/agentic-awesome-skills	47k	1 repos	~3.1k	Automated safety check: Pass	MIT	today
Network Interface Healthaffaan-m/ECC	275k	—	~1k	Automated safety check: Pass	MIT	3 days ago
Better Interfacetrycompai/crm	11k	—	~2k	Automated safety check: Pass	MIT	27 days ago

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Questions about Heterostructure

What does Heterostructure do?

A skill your agent uses when the user asks to build a heterostructure, interface, van der Waals stack, substrate-film system, or lattice-matched bilayer from two different materials. Heterostructure is an agent skill from Hello-QM/catgo-LRG. Use when the user asks to build a heterostructure, interface, van der Waals stack, substrate-film system, or lattice-matched bilayer from two different materials.

When should I use Heterostructure?

Heterostructure fits situations like: the user asks to build a heterostructure; van der Waals stack; substrate-film system; lattice-matched bilayer from two different materials.

How do I install Heterostructure in Claude Code?

Run `npx skills add Hello-QM/catgo-LRG --skill heterostructure -a claude-code`. Or copy the skill folder (.claude/skills/structure-heterostructure in Hello-QM/catgo-LRG) into .claude/skills/heterostructure in your project. Claude Code loads it when a task matches its description.

How do I install Heterostructure in Codex?

Run `npx skills add Hello-QM/catgo-LRG --skill heterostructure -a codex`. Or copy the skill folder (.claude/skills/structure-heterostructure in Hello-QM/catgo-LRG) into .agents/skills/heterostructure in your project. Codex loads it when a task matches its description.

Can I use Heterostructure 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 Hello-QM/catgo-LRG --skill heterostructure -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/heterostructure, .gemini/skills/heterostructure, .github/skills/heterostructure and .opencode/skills/heterostructure in your project.

What does Heterostructure need to run?

SKILL.md names no scripts, command-line tools or credentials: Heterostructure is instructions for the agent only.

Does Heterostructure 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 Heterostructure 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. Review the folder before installing.

What licence does Heterostructure use?

Heterostructure is published under the AGPL-3.0 licence (the repository's licence). It allows redistribution, so the full SKILL.md is shown on this page.

How many tokens does Heterostructure use?

About 1.7k tokens (SKILL.md is roughly 6.8k 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 Heterostructure?

Skills that share tags, products or a category with Heterostructure: Network Interface Health (affaan-m/ECC, 275k stars), Make Interfaces Feel Better (affaan-m/ECC, 275k stars), Sci Fi Interface (sickn33/agentic-awesome-skills, 47k stars) and Network Interface Health (affaan-m/ECC, 275k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Heterostructure?

Hello-QM (a GitHub user) maintains it in Hello-QM/catgo-LRG, which has 205 GitHub stars. The repository holds 75 skills in this directory. The repository was last updated on September 22, 2026.

Source: Hello-QM/catgo-LRG on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.

Install Heterostructure

Facts

At a glance

What it does

When your agent uses it

Example prompts

Workflow steps

What it can do on your machine

Tool permissions

Runs code

Network

Credentials

Context cost

Safety

SKILL.md

Heterostructure Assembly

Overview

MCP Tools

catgo_hetero_search -- Find lattice-matched superlattices

catgo_hetero_build -- Build the interface

catgo_hetero_build_intermat -- One-step build (JARVIS pipeline)

Router: /heterostructure/search (POST), /heterostructure/build (POST), /heterostructure/build-intermat (POST), and more

Complete Workflow: TiO2/Pt Interface

Step 1: Fetch both materials

Step 2: Search for lattice matches

Step 3: Build the interface

Step 4: Verify

Step 5: Relax the interface

Tolerance Guidelines

Common Pitfalls

Files

Compare with similar skills

Similar skills

More from Hello-QM/catgo-LRG

Questions about Heterostructure

Router: `/heterostructure/search` (POST), `/heterostructure/build` (POST), `/heterostructure/build-intermat` (POST), and more