Umbrella routing for machine-learning interatomic potential workflows.

Custom licenceAuto-check passedData & Analytics

Install Mlp

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

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

GitHub CLI
$ gh skill install JCLiuGroup/AI-Computational-Chemist mlp --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/mlp .claude/skills/mlp && 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
mlp
GitHub stars
145
Used in
1 other repo
Token cost
~514 tokens
SKILL.md length
185 words
Files
6 (incl. references)
Skills in repo
21
Repo updated
First seen
Licence
Custom licence

At a glance

Umbrella routing for machine-learning interatomic potential workflows.

  • General MLP method choice and cross-program validation
  • SKILL.md covers Where to find what and Hard guardrails
  • Instructions only: no scripts, shell commands, URLs or credentials in SKILL.md
  • Route DeePMD-kit/DPMD operation to deepmd

What it does

Mlp is an agent skill from JCLiuGroup/AI-Computational-Chemist. Umbrella routing for machine-learning interatomic potential workflows. Use for general MLP method choice and cross-program validation; route DeePMD-kit/DPMD operation to deepmd, and keep MACE, NequIP, GPUMD/NEP, LASP, GemNet-OC, EquiformerV2, and other programs in separate tool skills when detailed commands are needed.

Its SKILL.md is about 510 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`).

It sits in Data & Analytics, covering Machine learning.

When your agent uses it

  • General MLP method choice and cross-program validation
  • Route DeePMD-kit/DPMD operation to deepmd
  • Other programs in separate tool skills when detailed commands are needed

Example prompts

  • “/mlp”

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

Mlp loads about 514 tokens when it runs, and up to ~2.1k if it reads all its reference files. Until then it costs about 82 tokens; SKILL.md has 185 words of instructions outside code blocks.

Always · name and description, kept in context so the agent knows when to use it
~82
When it runs · the whole SKILL.md, loaded when a task matches
~514
With references · SKILL.md plus every file in references/, read only if the agent opens them
~2.1k

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 185 words (~514 tokens).

“Covers MLP-wide routing and legacy generic notes. DeePMD-kit/DPMD now lives in tools/deepmd; future MACE, NequIP, GPUMD/NEP, LASP, GemNet-OC, EquiformerV2 content should live in their own tool skills. MD deployment mechanics live in lammps; DFT label generation in vasp or cp2k…”

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

Read the full SKILL.md on GitHub

Files

SKILL.md and 5 other files (references) in tools/mlp 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

Mlp 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.

Mlp compared with similar skills
SkillStarsUsed inTokensAuto-checkLicenceRepo updated
Mlp this skillJCLiuGroup/AI-Computational-Chemist1451 repos~514Automated safety check: PassCustom licence
Scikit LearnzLanqing/codex-claude-academic-skills4.6k17 repos~3.9kAutomated safety check: PassBSD-3-Clause
Senior Data ScientistRaidriar7170/hermes-skilleval1256 repos~1.4kAutomated safety check: PassMIT
Agentic Kaggle WorkflowFrankS-IntelLab/agentic-kaggle-skill188—~4kAutomated safety check: PassMIT
Retention Analysisliangdabiao/claude-data-analysis-ultra-main2901 repos~1.3kAutomated safety check: NotesNone
Geomlitalo-goncalves/geoML109—~4.2kAutomated safety check: PassGPL-3.0

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More from JCLiuGroup/AI-Computational-Chemist

All 21 skills in this repo
  • Research Orchestrator

    JCLiuGroup/AI-Computational-Chemist

    Define and maintain machine-readable research project state for multi-stage computational chemistry work.

    145 GitHub starsUsed in 1 repo~1.8k tokens
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  • Comp Chem Workflow

    JCLiuGroup/AI-Computational-Chemist

    Entry point and controller for computational chemistry and materials workflows.

    145 GitHub starsUsed in 1 repo~1.4k tokens
    Auto-check passed
  • Cp2k

    JCLiuGroup/AI-Computational-Chemist

    Prepare, validate, run, and troubleshoot CP2K calculations for periodic and large molecular systems.

    145 GitHub starsUsed in 1 repo~1.7k tokens
    Auto-check passed
  • Deepmd

    JCLiuGroup/AI-Computational-Chemist

    DeePMD-kit and Deep Potential Molecular Dynamics workflows. An agent skill from JCLiuGroup/AI-Computational-Chemist.

    145 GitHub starsUsed in 1 repo~780 tokens
    Auto-check passed
  • Gaussian

    JCLiuGroup/AI-Computational-Chemist

    Prepare, validate, and troubleshoot Gaussian molecular quantum chemistry jobs.

    145 GitHub starsUsed in 1 repo~1k tokens
    Auto-check passed
  • Gromacs

    JCLiuGroup/AI-Computational-Chemist

    Prepare, validate, run, resume, troubleshoot, and analyze GROMACS molecular dynamics.

    145 GitHub starsUsed in 1 repo~1.7k tokens
    Auto-check passed

Questions about Mlp

What does Mlp do?

Umbrella routing for machine-learning interatomic potential workflows. Mlp is an agent skill from JCLiuGroup/AI-Computational-Chemist. Umbrella routing for machine-learning interatomic potential workflows.

When should I use Mlp?

Mlp fits situations like: general MLP method choice and cross-program validation; route DeePMD-kit/DPMD operation to deepmd; other programs in separate tool skills when detailed commands are needed.

How do I install Mlp in Claude Code?

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

How do I install Mlp in Codex?

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

Can I use Mlp 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 mlp -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/mlp, .gemini/skills/mlp, .github/skills/mlp and .opencode/skills/mlp in your project.

What does Mlp need to run?

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

Does Mlp 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 Mlp 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 Mlp use?

Mlp 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 Mlp use?

About 514 tokens (SKILL.md is roughly 2.1k 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 1.6k tokens, read only when the agent opens those files.

What are the alternatives to Mlp?

Skills that share tags, products or a category with Mlp: Scikit Learn (zLanqing/codex-claude-academic-skills, 4.6k stars), Senior Data Scientist (Raidriar7170/hermes-skilleval, 125 stars), Agentic Kaggle Workflow (FrankS-IntelLab/agentic-kaggle-skill, 188 stars) and Retention Analysis (liangdabiao/claude-data-analysis-ultra-main, 290 stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.

Who maintains Mlp?

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.