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

lammps-reaxff skillA

lammps-reaxff is agent-read markdown (skill) from jinzhezenggroup/computational-chemistry-agent-skills: Run reactive molecular dynamics simulations in LAMMPS with the ReaxFF potential, including preparing input scripts (pair_style reaxff + fix qeq/reaxff), mapping LAMMPS atom types to elements via pair_coeff, choosing ensembles (NVE/NVT/NPT), and adding common ReaxFF diagnostics such as species analysis. Use when the user wants LAMMPS+ReaxFF workflows or needs a working, annotated `input.lammps` template..

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-reaxff@v1.0
Exact content
mdr add jinzhezenggroup/computational-chemistry-agent-skills/lammps-reaxff@sha256:e31ce3f4287520cb

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.

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Versions

versioncommittedcommitsizeaudit
v1.0 latest2026-03-23 4e87292 7,261 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 (7261 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_vixcjsawcjm4cass
GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/lammps-reaxff
GET https://markdownregistry.com/api/v1/blob/e31ce3f4287520cb73c590b0893de41804718733dd779a9f622e09fd29480ac0

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