jinzhezenggroup/computational-chemistry-agent-skills · analysis/reacnetgenerator/SKILL.md

reacnetgenerator skillA

reacnetgenerator is agent-read markdown (skill) from jinzhezenggroup/computational-chemistry-agent-skills: Run ReacNetGenerator on reactive MD trajectories to generate reaction networks and reports. Use when the user wants to analyze LAMMPS dump/xyz/bond trajectories with ReacNetGenerator. Handles LAMMPS dump quirks like x/y/z vs xs/ys/zs by converting to x/y/z (orthorhombic + triclinic supported via reacnet-md-tools). Can infer atomname order from a LAMMPS data file. Runs via local reacnetgenerator if available or via `uvx --from reacnetgenerator ...`. Writes outputs into `out/<input_basename>/` wit.

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/reacnetgenerator@v2.3
Exact content
mdr add jinzhezenggroup/computational-chemistry-agent-skills/reacnetgenerator@sha256:241bb40eb5a208be

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_6c3hoofkke3iujzl.svg)](https://markdownregistry.com/a/art_6c3hoofkke3iujzl)

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Versions

versioncommittedcommitsizeaudit
v2.3 latest2026-03-23 622da72 6,224 BA view · diff
v2.32026-03-23 cd8a7a8 6,210 BA view · diff
v1.02026-03-17 d0e4cd7 4,322 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 (6224 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_6c3hoofkke3iujzl
GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/reacnetgenerator
GET https://markdownregistry.com/api/v1/blob/241bb40eb5a208be84e889a481719beabdf689b7a8000d1a4c45e7ab20445071

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