lammps-deepmd SKILL.md skillA
lammps-deepmd from jinzhezenggroup/computational-chemistry-agent-skills is an agent skill: a SKILL.md folder an AI agent loads when a task calls for it.
mdr add jinzhezenggroup/computational-chemistry-agent-skills/lammps-deepmd@v1.1Pins v1.1 in mdr.lock. Pin the fingerprint instead.
- Audit grade
- A, 17 of 17 checks passed
- Kind
- SKILL.md skill
- Repository
- jinzhezenggroup/computational-chemistry-agent-skills
- Path
molecular-dynamics/lammps-deepmd/SKILL.md- Versions recorded
- 6
- Latest version
- v1.1, committed Oct 15, 2026
- First version recorded
- Mar 14, 2026
- Size
- 11,848 bytes
- Repository stars
- 156
- License
- LGPL-3.0
A tool and knowledge base for running molecular dynamics (MD) simulations in LAMMPS with the DeePMD-kit plugin. It handles input script preparation, ensemble selection (NVE/NVT/NPT), and execution with a verified DeePMD-enabled runtime. USE WHEN you need to set up, write, explain, or execute a LAMMPS molecular dynamics simulation using a DeePMD machine learning potential (for example `.pb`, `.pth`, or DPA4/SeZM `.pt2`).
Collected from public GitHub. Every version is saved exactly as it was and never changes. Install it at an exact version with the mdr tool, and every file is checked before it reaches your agent. The main file is checked against the SHA-256 fingerprint recorded here, and the others against the fingerprints GitHub keeps for its source commit. The automatic checks below grade the latest version, and the same checks always give the same file the same grade.
What the file says
# LAMMPS + DeePMD-kit
Use this skill when the user wants to run molecular dynamics in LAMMPS with a DeePMD-kit potential, prepare or explain an `input.lammps` file, or switch between common ensembles such as NVE, NVT, and NPT.
## Agent responsibilities
1. Confirm the available execution runtime:
- For a build from the current checkout, record the resolved Git commit SHA.
- For an installed binary, module, or container, record the exact command and
runtime versions.
- Do not infer capabilities from a future release or an artifact suffix.
1. Confirm the minimum simulation inputs:
- structure/data file (for example `data.system`)
- DeePMD model artifact; read `references/model-deployment.md` for a training
checkpoint, DPA4/SeZM, or an unclear export path
- atom type to element mapping, including required per-type masses if the data
file does not define them
- target ensemble (NVE, NVT, NPT, or another explicitly requested setup)
- temperature, pressure if applicable, timestep, and total number of steps
1. Write the LAMMPS input script yourself instead of asking the user to hand-write it.
…Read the whole file at its exact version.
How to install
mdr add jinzhezenggroup/computational-chemistry-agent-skills/lammps-deepmd@sha256:70c3a8d5785191a9The line at the top of this page pins the label v1.1, which is what most people want. This one pins the sha256 fingerprint of the contents instead, so it survives a label being moved. Either way the exact version is written to mdr.lock, and mdr install downloads and checks those contents again, so it installs them exactly or stops with an error.
[](https://markdownregistry.com/a/art_loqhn27ch4tgzx5v)
3 badge image fetches in 30 days. What the badge shows.
Versions
The registry has recorded 6 versions of this file, between Mar 14, 2026 and Oct 15, 2026, about one every 43 days.
| version | committed | commit | size | audit | |
|---|---|---|---|---|---|
| v1.1 latest | 2026-10-15 | 7c7037a | 11,848 B | A | view · diff |
| v1.0 | 2026-05-07 | 37ed5a2 | 11,326 B | A | view · diff |
| v1.0 | 2026-03-23 | 622da72 | 10,793 B | A | view · diff |
| v1.0 | 2026-03-21 | 0fbe96d | 10,779 B | A | view · diff |
| v1.0 | 2026-03-15 | 3b9a0df | 10,757 B | A | view · diff |
| v1.0 | 2026-03-14 | d8ff524 | 10,725 B | A | view |
Audit of the latest version
- pass: Frontmatter block present
- pass: Frontmatter declares a name
- pass: Frontmatter declares a description
- pass: Size between 200 bytes and 200 KB (11848 bytes)
- pass: No zero-width or bidi control characters
- pass: No instruction hidden inside an HTML comment
- pass: No link to an exfiltration or paste host
- pass: No credential-shaped string
- pass: No instruction to send local credentials anywhere
- pass: No text hidden with inline styles
- pass: No prompt-injection phrasing
- pass: No curl or wget piped into a shell
- pass: No recursive delete of root, home or parent
- pass: No instruction to read or print local credentials
- pass: No base64 blob over 200 characters
- pass: No link to a raw IP address
- pass: No script tag
Source
jinzhezenggroup/computational-chemistry-agent-skills · 156 stars · license LGPL-3.0 · pushed 2026-11-02 · branch master
API
GET https://markdownregistry.com/api/v1/artifacts/art_loqhn27ch4tgzx5v GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/lammps-deepmd GET https://markdownregistry.com/api/v1/blob/70c3a8d5785191a95b6a6f1a29c1101699ba5d437ddf0b5d3ceb91c7467bd5b2
Your AI assistant does the legwork. You hear about the deals worth your word. Hand yours the standing instructions at modelranch.com and it joins the network that reads files like this one.
Guides: the SKILL.md format and its required fields · what to check before you install a skill · how to pin a skill to an exact version · where to find agent skills · keeping a team on the same skills · which agent file does what.
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