Lammps Deepmd
Hello-QM/catgo-LRG
Run LAMMPS molecular dynamics with DeePMD-kit machine learning potentials.
Prepare, run, and validate LAMMPS molecular dynamics. An agent skill from JCLiuGroup/AI-Computational-Chemist.
Install Lammps
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill lammps -a claude-codeProject install by default; add -g for ~/.claude/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist lammps --agent claude-codeProject scope by default; add --scope user for a personal install. Needs GitHub CLI 2.90.0 or later (public preview).
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .claude/skills && cp -r skills-src/tools/lammps .claude/skills/lammps && rm -rf skills-srcUse ~/.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/
Install the "lammps" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/lammps into .claude/skills/lammps/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "lammps", 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 install https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/lammpsType 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.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill lammps -a codexProject install goes to .agents/skills/; add -g for ~/.codex/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist lammps --agent codexProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .agents/skills && cp -r skills-src/tools/lammps .agents/skills/lammps && rm -rf skills-srcUse ~/.agents/skills/ instead of .agents/skills for a personal install.
Codex skills documentation · loads skills from .agents/skills/
Install the "lammps" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/lammps into .agents/skills/lammps/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "lammps", 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.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill lammps -a cursorProject install goes to .agents/skills/; add -g for ~/.cursor/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist lammps --agent cursorProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .cursor/skills && cp -r skills-src/tools/lammps .cursor/skills/lammps && rm -rf skills-srcUse ~/.cursor/skills/ instead of .cursor/skills for a personal install.
Cursor skills documentation · loads skills from .cursor/skills/, .agents/skills/, .claude/skills/, .codex/skills/
Install the "lammps" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/lammps into .cursor/skills/lammps/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "lammps", 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 https://github.com/JCLiuGroup/AI-Computational-Chemist.git --path tools/lammps--scope user (default) or --scope workspace; --path is the subfolder of the repo that holds the skill; --consent skips the security confirmation prompt.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill lammps -a gemini-cliProject install goes to .agents/skills/; add -g for ~/.gemini/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist lammps --agent gemini-cliProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .gemini/skills && cp -r skills-src/tools/lammps .gemini/skills/lammps && rm -rf skills-srcUse ~/.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/
Install the "lammps" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/lammps into .gemini/skills/lammps/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "lammps", 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.
$ gh skill install JCLiuGroup/AI-Computational-Chemist lammpsInstalls 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).
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill lammps -a github-copilotProject install goes to .agents/skills/; add -g for ~/.copilot/skills/.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .github/skills && cp -r skills-src/tools/lammps .github/skills/lammps && rm -rf skills-srcUse ~/.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/
Install the "lammps" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/lammps into .github/skills/lammps/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "lammps", 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.
$ npx skills add JCLiuGroup/AI-Computational-Chemist --skill lammps -a opencodeOpenCode documents no install command of its own. Project install goes to .agents/skills/; add -g for ~/.config/opencode/skills/.
$ gh skill install JCLiuGroup/AI-Computational-Chemist lammps --agent opencodeProject scope by default (.agents/skills/); add --scope user for a personal install.
$ git clone --depth 1 https://github.com/JCLiuGroup/AI-Computational-Chemist.git skills-src && mkdir -p .opencode/skills && cp -r skills-src/tools/lammps .opencode/skills/lammps && rm -rf skills-srcUse ~/.config/opencode/skills/ instead of .opencode/skills for a personal install.
OpenCode skills documentation · loads skills from .opencode/skills/, .claude/skills/, .agents/skills/
Install the "lammps" agent skill from https://github.com/JCLiuGroup/AI-Computational-Chemist/tree/main/tools/lammps into .opencode/skills/lammps/ in this project. Copy the whole folder (SKILL.md and every file beside it), keep the folder name "lammps", 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
lammps- GitHub stars
- 143
- Used in
- 1 other repo
- Token cost
- ~539 tokens
- SKILL.md length
- 219 words
- Files
- 7 (incl. scripts, references)
- Skills in repo
- 21
- Repo updated
- First seen
- Licence
- Custom licence
At a glance
Prepare, run, and validate LAMMPS molecular dynamics. An agent skill from JCLiuGroup/AI-Computational-Chemist.
- Classical MD (EAM
- SKILL.md covers Required inputs, Where to find what and Hard guardrails
- Runs Python scripts from its folder; calls uv
- Reactive MD (ReaxFF)
What it does
Lammps is an agent skill from JCLiuGroup/AI-Computational-Chemist. Prepare, run, and validate LAMMPS molecular dynamics. Use for classical MD (EAM, Lennard-Jones, Tersoff), reactive MD (ReaxFF), machine-learning potentials in LAMMPS (DeePMD, MACE), minimization, NVE/NVT/NPT, equilibration, and trajectory production.
Its SKILL.md is about 540 tokens, which your agent loads only when the skill is triggered. The skill folder holds 9 other files, including scripts and reference files (for example `examples/README.md`, `references/errors.md` and `references/resources.md`).
It sits in Data & Analytics, covering Physical and earth sciences and Machine learning.
When your agent uses it
- Classical MD (EAM
- Reactive MD (ReaxFF)
- Machine-learning potentials in LAMMPS (DeePMD
- Trajectory production
Example prompts
- “/lammps”
Requirements
- Python 3
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
Ships 1 file in scripts/ (Python), which the agent can run.
Shell commands in SKILL.md call:
uv
From the folder's file list and the shell code blocks in SKILL.md.
Network
No URLs in SKILL.md. Its commands use uv, which can reach the network depending on how they are called.
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
Lammps loads about 539 tokens when it runs, and up to ~2.8k if it reads all its reference files. Until then it costs about 64 tokens; SKILL.md has 219 words of instructions outside code blocks.
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); the scripts in this folder 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 219 words (~539 tokens).
“Workflow shape for every MD task: validate setup → minimize → equilibrate (verified) → production → stability checks. Observables come only from verified production segments.”
- name
- lammps
Files
SKILL.md and 6 other files (scripts, references) in tools/lammps of JCLiuGroup/AI-Computational-Chemist.
- SKILL.md
- examples/README.md
- references/errors.md
- references/resources.md
- references/running.md
- references/validation.md
- scripts/parse_lammps.py
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
Lammps 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.
| Skill | Stars | Used in | Tokens | Auto-check | Licence | Repo updated |
|---|---|---|---|---|---|---|
| Lammps this skillJCLiuGroup/AI-Computational-Chemist | 143 | 1 repos | ~539 | Automated safety check: Pass | Custom licence | |
| Lammps DeepmdHello-QM/catgo-LRG | 205 | 1 repos | ~1k | Automated safety check: Pass | AGPL-3.0 | |
| Optimize For GPUmajiayu000/claude-skill-registry | 666 | 1 repos | ~8.5k | Automated safety check: Pass | MIT | |
| DP-GEN Simplify Workflowjinzhezenggroup/computational-chemistry-agent-skills | 148 | — | ~2.7k | Automated safety check: Pass | LGPL-3.0-or-later | |
| Journal Of Climatebrycewang-stanford/Awesome-Journal-Skills | 1.2k | — | ~1.8k | Automated safety check: Pass | MIT | |
| Scikit LearnzLanqing/codex-claude-academic-skills | 4.6k | 17 repos | ~3.9k | Automated safety check: Pass | BSD-3-Clause |
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Categories
Questions about Lammps
What does Lammps do?
Prepare, run, and validate LAMMPS molecular dynamics. An agent skill from JCLiuGroup/AI-Computational-Chemist. Lammps is an agent skill from JCLiuGroup/AI-Computational-Chemist. Prepare, run, and validate LAMMPS molecular dynamics.
When should I use Lammps?
Lammps fits situations like: classical MD (EAM; reactive MD (ReaxFF); machine-learning potentials in LAMMPS (DeePMD; trajectory production.
How do I install Lammps in Claude Code?
Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill lammps -a claude-code`. Or copy the skill folder (tools/lammps in JCLiuGroup/AI-Computational-Chemist) into .claude/skills/lammps in your project. Claude Code loads it when a task matches its description.
How do I install Lammps in Codex?
Run `npx skills add JCLiuGroup/AI-Computational-Chemist --skill lammps -a codex`. Or copy the skill folder (tools/lammps in JCLiuGroup/AI-Computational-Chemist) into .agents/skills/lammps in your project. Codex loads it when a task matches its description.
Can I use Lammps 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 lammps -a cursor` (or -a gemini-cli, github-copilot or opencode for the others). To copy it by hand, put the folder in .cursor/skills/lammps, .gemini/skills/lammps, .github/skills/lammps and .opencode/skills/lammps in your project.
What does Lammps need to run?
Going by SKILL.md and its folder, Lammps needs Python for the scripts in its folder and the command-line tools its instructions call (uv). Our summary lists: Python 3.
Does Lammps access the network?
SKILL.md contains no URLs. Its commands use uv, which can reach the network depending on how they are called. This is read from the text; nothing was executed.
Is Lammps 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. The check reads SKILL.md only: the scripts in the folder are not scanned, so read them before running anything.
What licence does Lammps use?
Lammps 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 Lammps use?
About 539 tokens (SKILL.md is roughly 2.2k 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 2.3k tokens, read only when the agent opens those files.
What are the alternatives to Lammps?
Skills that share tags, products or a category with Lammps: Lammps Deepmd (Hello-QM/catgo-LRG, 205 stars), Optimize For GPU (majiayu000/claude-skill-registry, 666 stars), DP-GEN Simplify Workflow (jinzhezenggroup/computational-chemistry-agent-skills, 148 stars) and Journal Of Climate (brycewang-stanford/Awesome-Journal-Skills, 1.2k stars). The comparison table on this page puts their stars, adoption, token cost, safety result and licence side by side.
Who maintains Lammps?
JCLiuGroup (a GitHub organization) maintains it in JCLiuGroup/AI-Computational-Chemist, which has 143 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.