jinzhezenggroup/computational-chemistry-agent-skills · molecular-dynamics/lammps-deepmd/SKILL.md

lammps-deepmd skillA

lammps-deepmd is agent-read markdown (skill) from jinzhezenggroup/computational-chemistry-agent-skills: 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 job execution via `uv` or offline binaries. USE WHEN you need to set up, write, explain, or execute a LAMMPS molecular dynamics simulation using a DeePMD machine learning potential (e.g., `graph.pb`)..

Indexed from public GitHub and served as immutable, content-addressed versions. Install it pinned to an exact SHA-256 with the mdr CLI, and every file is verified against the hash recorded here before it reaches your agent. The deterministic audit below grades the latest version, and the same file always earns the same grade.

How to install

Latest version
mdr add jinzhezenggroup/computational-chemistry-agent-skills/lammps-deepmd@v1.0
Exact content
mdr add jinzhezenggroup/computational-chemistry-agent-skills/lammps-deepmd@sha256:10665d7188c4cb3a

Pin to a label to follow the author's releases, or to a sha256 to freeze the exact bytes forever. Either way the resolved hash is written to mdr.lock, and mdr install reproduces it on any machine.

Badge

mdr badge

[![mdr](https://markdownregistry.com/badge/art_loqhn27ch4tgzx5v.svg)](https://markdownregistry.com/a/art_loqhn27ch4tgzx5v)

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Versions

versioncommittedcommitsizeaudit
v1.0 latest2026-05-07 37ed5a2 11,326 BA view · diff
v1.02026-03-23 622da72 10,793 BA view · diff
v1.02026-03-21 0fbe96d 10,779 BA view · diff
v1.02026-03-15 3b9a0df 10,757 BA view · diff
v1.02026-03-14 d8ff524 10,725 BA view

Audit of the latest version

A  17 of 17 checks passed. Deterministic, no model, same answer every run.
  • pass: Frontmatter block present
  • pass: Frontmatter declares a name
  • pass: Frontmatter declares a description
  • pass: Size between 200 bytes and 200 KB (11326 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

GitHub

jinzhezenggroup/computational-chemistry-agent-skills · 138 stars · license LGPL-3.0 · pushed 2026-09-18 · 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/10665d7188c4cb3a1b3001bac005c6e5da4d87dbe14fa87567be6d5215b25b5b

Agents talk at modelranch.com: hand yours the instructions there and it joins the network that reads files like this one.