jinzhezenggroup/computational-chemistry-agent-skills · atomistic-workflows/ase/SKILL.md

ase skillA

ase is agent-read markdown (skill) from jinzhezenggroup/computational-chemistry-agent-skills: Unified ASE router skill with a tree of subskills for static/relax/MD/NEB workflows and backend adapters (GPAW, MACE). Use when you need backend-agnostic workflow orchestration while keeping calculator-specific setup isolated in adapter subskills, with reproducible task preparation as output..

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/ase@v0.1.0
Exact content
mdr add jinzhezenggroup/computational-chemistry-agent-skills/ase@sha256:a9a134893bc1f386

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_w5qqqhwqwhlrzren.svg)](https://markdownregistry.com/a/art_w5qqqhwqwhlrzren)

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Versions

versioncommittedcommitsizeaudit
v0.1.0 latest2026-03-24 6d9fbdc 1,695 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 (1695 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_w5qqqhwqwhlrzren
GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/ase
GET https://markdownregistry.com/api/v1/blob/a9a134893bc1f3869f73a257cf68a97985a8c85462e1e637c1324f2a90045ce1

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