Build, run, validate, and troubleshoot CatMAP microkinetic models for heterogeneous catalysis.

Custom licenceAuto-check passed

Install Catmap

skills CLI
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill catmap -a claude-code

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

GitHub CLI
$ gh skill install JCLiuGroup/AI-Computational-Chemist catmap --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/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .claude/skills && cp -r skills-src/tools/catmap .claude/skills/catmap && 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
catmap
GitHub stars
145
Used in
1 other repo
Token cost
~649 tokens
SKILL.md length
253 words
Files
6 (incl. references)
Skills in repo
21
Repo updated
First seen
Licence
Custom licence

At a glance

Build, run, validate, and troubleshoot CatMAP microkinetic models for heterogeneous catalysis.

  • Works in 6 steps: Build a balanced mechanism from the VASP… → Assemble energies.txt with species… → Write .mkm: rxn_expressions,… → …
  • Energies.txt files
  • SKILL.md covers Required inputs, Where to find what, Workflow and Hard guardrails
  • Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md

What it does

Catmap is an agent skill from JCLiuGroup/AI-Computational-Chemist. Build, run, validate, and troubleshoot CatMAP microkinetic models for heterogeneous catalysis. Use for energies.txt files, .mkm setup files, ReactionModel jobs, thermodynamic/descriptor scaling, steady-state coverages, TOF/production-rate maps, volcano plots, reaction-order/apparent-barrier studies, and CatMAP-specific errors.

Its SKILL.md is about 650 tokens, which your agent loads only when the skill is triggered. The skill folder holds 7 other files, including reference files (for example `examples/README.md`, `references/errors.md` and `references/resources.md`).

When your agent uses it

  • Energies.txt files
  • .mkm setup files
  • ReactionModel jobs
  • Thermodynamic/descriptor scaling

Example prompts

  • “/catmap”

Workflow steps

6 steps, taken from the first numbered list in SKILL.md.

  1. Build a balanced mechanism from the VASP surface-kinetics reference.
  2. Assemble energies.txt with species names, site names, energies, frequencies, and references.
  3. Write .mkm: rxn_expressions, descriptors, species definitions, thermochemistry/scaler settings, numerical precision, and output variables.
  4. Run mkm_job.py with ReactionModel.
  5. Validate that all descriptor points solved, coverages close site balances, rates have sensible sign/magnitude, and thermodynamics is…
  6. Analyze maps with CatMAP analyzers only after validation.

What it can do on your machine

Read from SKILL.md and the folder at commit e27b555. 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.

    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

Catmap loads about 649 tokens when it runs, and up to ~3.4k if it reads all its reference files. Until then it costs about 84 tokens; SKILL.md has 253 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it
~84
When it runs · the whole SKILL.md, loaded when a task matches
~649
With references · SKILL.md plus every file in references/, read only if the agent opens them
~3.4k

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

Its licence (Custom licence) doesn't allow us to republish the file, so here is its outline and opening line. It has 253 words (~649 tokens).

“CatMAP is an independent microkinetic modeling tool. Use VASP/VASPKIT skills to generate consistent free energies, then use this skill to encode the mechanism, solve the mean-field model, and analyze rates/coverages/selectivity.”

— opening of SKILL.md by JCLiuGroup, Custom licence
name
catmap

Read the full SKILL.md on GitHub

Files

SKILL.md and 5 other files (references) in tools/catmap of JCLiuGroup/AI-Computational-Chemist.

  • SKILL.md
  • examples/README.md
  • references/errors.md
  • references/resources.md
  • references/running.md
  • references/validation.md

Open the folder on GitHubat commit e27b555

Used in 1 other repository

We found 2 copies of this SKILL.md (exact, near-identical or edited) in other folders, from 1 other GitHub owner. This page covers the copy in JCLiuGroup/AI-Computational-Chemist, which our catalogue first saw on October 7, 2026.

Compare with similar skills

Catmap 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.

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Questions about Catmap

What does Catmap do?

Build, run, validate, and troubleshoot CatMAP microkinetic models for heterogeneous catalysis. Catmap is an agent skill from JCLiuGroup/AI-Computational-Chemist. Build, run, validate, and troubleshoot CatMAP microkinetic models for heterogeneous catalysis.

When should I use Catmap?

Catmap fits situations like: energies.txt files; .mkm setup files; reactionModel jobs; thermodynamic/descriptor scaling.

How do I install Catmap in Claude Code?

Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill catmap -a claude-code`. Or copy the skill folder (tools/catmap in JCLiuGroup/AI-Computational-Chemist) into .claude/skills/catmap in your project. Claude Code loads it when a task matches its description.

How do I install Catmap in Codex?

Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill catmap -a codex`. Or copy the skill folder (tools/catmap in JCLiuGroup/AI-Computational-Chemist) into .agents/skills/catmap in your project. Codex loads it when a task matches its description.

Can I use Catmap 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 JCLiuGroup/AI-Computational-Chemist --skill catmap -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/catmap, .gemini/skills/catmap, .github/skills/catmap and .opencode/skills/catmap in your project.

What does Catmap need to run?

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

Does Catmap 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 Catmap 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 Catmap use?

Catmap has a licence file (the repository's licence) that doesn't match a standard licence. Read it on GitHub before reusing the skill.

How many tokens does Catmap use?

About 649 tokens (SKILL.md is roughly 2.6k characters). Agents keep only the skill's name and description in context until a task matches; then they load SKILL.md in full. Its references folder adds about 2.8k tokens, read only when the agent opens those files.

What are the alternatives to Catmap?

Skills that share tags, products or a category with Catmap: Startup It Troubleshooting (sickn33/agentic-awesome-skills, 47k stars), Troubleshooting (cartography-cncf/cartography, 4.1k stars), Power Bi Performance Troubleshooting (github/awesome-copilot, 40k stars) and WxJava Troubleshooter (binarywang/WxJava, 33k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Catmap?

JCLiuGroup (a GitHub organization) maintains it in JCLiuGroup/AI-Computational-Chemist, which has 145 GitHub stars. The repository holds 21 skills in this directory. The repository was last updated on September 27, 2026.

Source: JCLiuGroup/AI-Computational-Chemist on GitHub. Facts on this page come from the repository at the commit we read; the author's words are quoted as theirs.