jinzhezenggroup/computational-chemistry-agent-skills · machine-learning-potentials/deepmd-python-inference/SKILL.md

deepmd-python-inference skillA

deepmd-python-inference is agent-read markdown (skill) from jinzhezenggroup/computational-chemistry-agent-skills: Run Python inference with DeePMD-kit models using the DeepPot API. Use when the user wants to load a trained/frozen DeePMD model (.pth or .pb) or a built-in pretrained model (e.g., DPA-3.2-5M) in Python, predict energy/force/virial for atomic configurations, evaluate descriptors, or calculate model deviation between multiple models. Also covers using `dp test` CLI for batch evaluation against labeled data..

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/deepmd-python-inference@v1.0
Exact content
mdr add jinzhezenggroup/computational-chemistry-agent-skills/deepmd-python-inference@sha256:b34f7704af1b1555

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_oaifnd24jhiqz5yd.svg)](https://markdownregistry.com/a/art_oaifnd24jhiqz5yd)

0 badge views in 30 days

Versions

versioncommittedcommitsizeaudit
v1.0 latest2026-06-03 567c266 9,155 BA view · diff
v1.02026-03-23 622da72 9,107 BA view · diff
v1.02026-03-21 0a9651d 9,098 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 (9155 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_oaifnd24jhiqz5yd
GET https://markdownregistry.com/api/v1/resolve?ref=jinzhezenggroup/computational-chemistry-agent-skills/deepmd-python-inference
GET https://markdownregistry.com/api/v1/blob/b34f7704af1b1555efa7d22695ab26edb25eeb212721a83c1649f7acfb74243b

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