Star200+

Computational Chemistry Agent Skills

STRONG · 85
Community indexed

Agent skills to run computational-chemistry tasks, used in OpenClaw

Verified installs0
Stars128
Version1.0.0
Quality94/100 · Excellent
Trust85/100 · Review then install
Audit92/100 · Safe to try

Supply asset profile

Research and knowledge work

Deep research, source comparison, literature review, RAG, knowledge search, and reports.

Browse track

Scenario

Research agents

I need my agent to research a topic, compare sources, and produce a concise report.

Agent fit

Claude Code + CLI + Codex

Codex, Claude Code, Cursor, CLI, or custom agents.

Install

Ready

npx skills add jinzhezenggroup/computational-chemistry-agent-skills

Maintenance

fresh

4d since push

Risk

Safe to try

Stars/forks activity: 128 stars, 26 forks; issue activity unavailable in current metadata

GitHub quality

128

94/100 Quality · 88/100 Trust

Coverage tags

ResearchResearch agentscomputational-chemistryagent-skillsopenclaw

Review notes

Stars/forks activity: 128 stars, 26 forks; issue activity unavailable in current metadata

Agent adoption scorecard

Trust, audit, and install readiness at a glance

These scores combine public repository metadata, OpenAgentSkill review signals, maintenance freshness, and install readiness. They are a shortlist signal, not a replacement for human review.

Quality

Excellent
94

High-confidence pick with strong adoption and healthy maintenance signals.

Trust

Review then install
85

Good shortlist signal, but the agent should review audit notes, install policy, and outcome evidence before running it.

Audit

Safe to try
92

A machine-readable review of install readiness, security metadata, maintenance, and adoption risk.

OpenAgentSkill Trust Score v5

Agent install candidate

Use as the primary candidate after human or sandbox review.

PythonCodexClaude CodeCursorOpenAgentSkill CLI

Stars

128 GitHub stars

Repo activity

128 stars, 26 forks

Maintenance

4d since push

License

LGPL-3.0

Install

npx skills add jinzhezenggroup/computational-chemistry-agent-skills

Install safety

standard package or runtime install path

Permission surface

filesystem or document access

Agent outcomes

No agent outcome data yet

Docs

Strong README/SKILL.md context

Risk summary

Low metadata risk

  • Stars/forks activity: 128 stars, 26 forks; issue activity unavailable in current metadata

Install readiness

Install path available

  • Install path is available
  • Repository evidence is available
  • License is declared
  • No Agent Proven outcome evidence yet

Agent-readable metadata

Machine-readable decision data for this skill.

Use this block or the embedded JSON to decide whether an agent should install this skill, choose an alternative, or ask for human review first.

Open JSON

Suited tasks

  • GitHub automation workflows
  • Claude Code teams
  • builders willing to evaluate younger projects
  • Inspect repository metadata

Suited agents

PythonCodexClaude CodeCursorOpenAgentSkill CLICLI

Install decision

Command
npx skills add jinzhezenggroup/computational-chemistry-agent-skills
Policy
review
Human review
yes

Trust and risk

Trust
85/100
Audit
92/100
Risk level
Safe to try

Outcome loop

Endpoint
/api/agent/outcome
Event ID
resolve
Outcomes
5

Install command

npx skills add jinzhezenggroup/computational-chemistry-agent-skills
Public auditEval reportResolve APIInstall handoff

Do not use when

  • teams that need a vendor-supported SLA
  • high-compliance environments without internal security review
  • No major risk signals from current metadata
  • Stars/forks activity: 128 stars, 26 forks; issue activity unavailable in current metadata
  • Production credentials, payments, or irreversible account changes without explicit human review

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Agent safety v2

76/100 · Review before install

Reviewedreview

Good audit and safety signals with no high-risk permission hints in public metadata.

Review the audit page, then allow agent install in a sandboxed workflow.

Resolve via API

medium

Network access

Skill likely fetches remote pages, APIs, repositories, or external services.

medium

Filesystem access

Skill may read or write project files, documents, generated artifacts, or local workspace state.

  • Stars/forks activity: 128 stars, 26 forks; issue activity unavailable in current metadata

Install targets

Install this skill in your agent workflow

Use the public install endpoint to fetch the command, safety checklist, target prompts, and canonical links for this skill.

skill install

OpenAgentSkill CLI

Resolve policy, run the source installer safely, and report a verified install receipt.

$ npx --yes https://github.com/Leon-Drq/openagentskill/releases/download/cli-v0.2.1/openagentskill-0.2.1.tgz install jinzhezenggroup-computational-chemistry-agent-skills

Agent resolve plan

Let an agent verify fit before installing.

The Resolve API returns the selected skill, alternatives, safety policy, audit notes, install target, and copy-paste prompt an agent can follow without scraping this page.

Open text plan

Open JSON

/api/agent/resolve?task=Use%20Computational%20Chemistry%20Agent%20Skills%20for%20an%20agent%20workflow&agent=codex&max_risk=medium

Resolve text

/api/agent/resolve?task=Use%20Computational%20Chemistry%20Agent%20Skills%20for%20an%20agent%20workflow&agent=codex&max_risk=medium&format=text

Install handoff

/api/skills/jinzhezenggroup-computational-chemistry-agent-skills/install

Agent should check

  • Task fit and alternatives from Resolve API.
  • Audit score, trust score, and safety policy warnings.
  • Install target compatibility for Codex, Claude Code, Cursor, or CLI.

Copy prompt

Task: Use Computational Chemistry Agent Skills in this workspace.
Resolve first: https://www.openagentskill.com/api/agent/resolve?task=Use%20Computational%20Chemistry%20Agent%20Skills%20for%20an%20agent%20workflow&agent=codex&max_risk=medium
Review install handoff: https://www.openagentskill.com/api/skills/jinzhezenggroup-computational-chemistry-agent-skills/install
Install command: npx skills add jinzhezenggroup/computational-chemistry-agent-skills
Before running it, summarize audit warnings, required permissions, and the fallback skill if install is risky.

Agent handoff

Give an agent the install path, not another directory page.

Use the public install endpoint to fetch the command, safety checklist, target prompts, and canonical links for this skill.

Open install API

Install handoff

/api/skills/jinzhezenggroup-computational-chemistry-agent-skills/install

LLM text format

/api/skills/jinzhezenggroup-computational-chemistry-agent-skills/install?format=text

Find alternatives

/api/skills/search?q=Computational%20Chemistry%20Agent%20Skills&limit=3

Agent prompt

Use Computational Chemistry Agent Skills for this task. Review https://www.openagentskill.com/api/skills/jinzhezenggroup-computational-chemistry-agent-skills/install, then install with: npx skills add jinzhezenggroup/computational-chemistry-agent-skills

Registry metadata

Agent-readable profile for automatic skill selection.

This page exposes the same decision, trust, audit, use-case, and install signals through the Registry API, so agents can rank this skill without scraping the UI.

Open manifest

Manifest

/api/registry/manifest/jinzhezenggroup-computational-chemistry-agent-skills

LLM text

/api/registry/manifest/jinzhezenggroup-computational-chemistry-agent-skills?format=text

Install alias

/api/registry/install/jinzhezenggroup-computational-chemistry-agent-skills

Recommend

/api/registry/recommend?task=Use%20Computational%20Chemistry%20Agent%20Skills%20in%20an%20agent%20workflow&limit=3

Agent fit

96/100

GitHub automation

Use-case tags

GitHub automationResearch agentsCoding agents

Platforms

Python, Claude Code

Audit report

Safe to try · 92/100

A machine-readable review of install readiness, security metadata, maintenance, and adoption risk.

View audit reportView eval report

Agent decision cockpit

Primary pick for GitHub automation

Use this as a leading candidate, then validate the README and install path in your own agent stack.

96
Readiness
Adopt
Stage

Role in stack

Primary pick

Primary fit

GitHub automation

Trust label

Production-ready

Install path

Command ready

Use when

  • GitHub automation workflows
  • Claude Code teams
  • builders willing to evaluate younger projects

Evidence

  • recent repository activity
  • install command or GitHub repo available
  • 94/100 quality profile
  • 14 OpenAgentSkill engagement events

review first

  • No major risk signals from current metadata

Implementation path

  1. 1Install it in a sandbox agent and run one GitHub automation task end to end.
  2. 2Compare output quality, latency, and failure behavior against at least one alternative.
  3. 3Promote it into production only after reviewing repository permissions, license, and maintenance signals.

Trust profile

Review then install

Good shortlist signal, but the agent should review audit notes, install policy, and outcome evidence before running it.

85
OpenAgentSkill Trust Score

GitHub adoption

INFO

128 GitHub stars

Stars/forks activity

CHECK

128 stars, 26 forks; issue activity unavailable in current metadata

Recent maintenance

PASS

4d since push

License clarity

PASS

LGPL-3.0

Good signals

  • Manually verified listing
  • AI review approved
  • Install path is available
  • Repository evidence is available
  • Recently maintained repository
  • Install command has no obvious high-risk pattern
  • Outcome loop is ready but needs first real agent run

Review before install

  • Stars/forks activity: 128 stars, 26 forks; issue activity unavailable in current metadata
  • No real agent outcome reports yet
  • Human review required before unattended installation

Recommended action

Use as the primary candidate after human or sandbox review.

Quality profile

Excellent candidate for agent workflows

High-confidence pick with strong adoption and healthy maintenance signals.

94
GitHub stars
128
Freshness
4d ago
Install ready
Yes
License
LGPL-3.0

Workflow fit

Use this skill in these scenarios

Manage repositories

GitHub automation

I need my agent to triage GitHub issues, review pull requests, and summarize repository changes.

Investigate faster

Research agents

I need my agent to research a topic, compare sources, and produce a concise report.

Build and ship code

Coding agents

I need a coding agent that can understand a repository, edit code, and review pull requests.

Workflow fit

Add it to a complete workflow

Find, compare, and synthesize

Research report agent

A workflow for agents that gather sources, compare claims, summarize long material, and draft useful research briefs.

Turn skills into distribution

Content growth agent

A workflow for turning newly indexed skills into SEO briefs, social drafts, comparison pages, and reusable publishing workflows.

Inspect, patch, and verify code

Coding review agent

A workflow for software agents that inspect repositories, review pull requests, generate tests, and turn findings into shippable patches.

Alternative shortlist

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Overview

# Computational Chemistry Agent Skills

[![DOI:10.1021/acs.jctc.6c00622](https://img.shields.io/badge/DOI-10.1021%2Facs.jctc.6c00622-blue?style=for-the-badge&logo=arxiv&color=b31b1b)](https://doi.org/10.1021/acs.jctc.6c00622) [![GitHub Created At](https://img.shields.io/github/created-at/jinzhezenggroup/computational-chemistry-agent-skills?style=for-the-badge&logo=github)](https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/commit/138d93e41935fb954857c29eafad4999144d6e26) [![GitHub contributors](https://img.shields.io/github/contributors/jinzhezenggroup/computational-chemistry-agent-skills?style=for-the-badge&logo=github)](https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/graphs/contributors) <!-- SKILLS_BADGE_START --> [![Skills](https://img.shields.io/badge/skills-34-blue?style=for-the-badge)](#skills-summary) <!-- SKILLS_BADGE_END -->

This repository hosts [Agent Skills](https://agentskills.io/home) to run computational-chemistry tasks. These skills can be installed and used in [OpenClaw](https://github.com/openclaw/openclaw), enabling OpenClaw to run complex computational-chemistry workflows.

A website, [https://skills.jinzhezeng.group](https://skills.jinzhezeng.group), is hosted to view all skills.

## Citation

If you use this repository in your research, please cite the following work:

> Mingwei Ding, Chen Huang, Yibo Hu, Yifan Li, Zitian Lu, Xingtai Yu, Duo Zhang, Wenxi Zhai, Tong Zhu, Qiangqiang Gu, Jinzhe Zeng, Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific Skills, *J. Chem, Theory Comput.,*, 2026, DOI: [10.1021/acs.jctc.6c00622](https://doi.org/10.1021/acs.jctc.6c00622). [![Citations](https://citations.njzjz.win/10.1021/acs.jctc.6c00622)](https://badge.dimensions.ai/details/doi/10.1021/acs.jctc.6c00622)

```bibtex @Article{Ding_JChemTheoryComput_2026, author = {Mingwei Ding and Chen Huang and Yibo Hu and Yifan Li and Zitian Lu and Xingtai Yu and Duo Zhang and We

Platform compatibility

pythonFULL

Technical details

Version
1.0.0
License
LGPL-3.0
Last updated
Aug 18, 2026
Published
Aug 17, 2026

Frameworks & tools

Python

Decision snapshot

Primary pick

96
Ready
Adopt
Stage

recent repository activity

Audit

Install review

Install and adoption review

92
Safe to try
Security
89/100
Maintenance
100/100
Install
92/100
Open full auditView eval report

Agent-proven evidence

Agent-proven evidence

Outcome reports after resolve, review, install, and one narrow run.

0
Proven
Needs first agent runAuto-install: review firstLast: Unknown
Success rate
—
Recent failure
—
Outcomes
0
Output quality
—
Failed
0
Not relevant
0
Installs
0
Risk blocked
0
Setup needed
0
Production
0

No agent outcome data yet. The first agent run can report success, setup needs, risk blocks, failure, or not-relevant through /api/agent/outcome.

Agent-Proven rankingOutcome contract

Install

Add to agent workflow

Free and open source. Review the report before installing into production agents.

Compare AlternativesAuto-resolve PlanView on GitHubDocumentation

Growth loop

Share kit

X

Scenario-led draft for Computational Chemistry Agent Skills, ready for a manual X post.

Curator note
Computational Chemistry Agent Skills: A collection of 34 installable agent skills for running computational-chemistry workflows in...

128 stars

https://www.openagentskill.com/skills/jinzhezenggroup-computational-chemistry-agent-skills?ref=x
Open X draft
Optional reply with install command
Listing + install path for Computational Chemistry Agent Skills:
https://www.openagentskill.com/skills/jinzhezenggroup-computational-chemistry-agent-skills?ref=x

Install: npx skills add jinzhezenggroup/computational-chemistry-agent-skills
Open reply draft

Listing source

Community indexed

Claimable

This listing was indexed from public sources and is not marked official until a maintainer claim is approved.

Indexed by
OpenAgentSkill community index

Attribution links to the public repository or creator profile. Creators can claim the listing to update ownership signals.

Claim this skill

Owner claim

Claim this skill listing

This Community indexed listing is attributed to jinzhezenggroup but is not marked official yet. Claim it to add a verified owner signal and make future launch, install, and audit updates easier to trust.

Creator backlink kit

Add the evidence badges to your README

Show the canonical listing, current trust and audit signals, and real Agent-Proven evidence where developers evaluate the repository.

[![Listed on OpenAgentSkill](https://www.openagentskill.com/api/badge/jinzhezenggroup-computational-chemistry-agent-skills?metric=listed&label=Listed)](https://www.openagentskill.com/skills/jinzhezenggroup-computational-chemistry-agent-skills)
[![OpenAgentSkill Trust](https://www.openagentskill.com/api/badge/jinzhezenggroup-computational-chemistry-agent-skills?metric=trust&label=Trust)](https://www.openagentskill.com/skills/jinzhezenggroup-computational-chemistry-agent-skills)
[![OpenAgentSkill Audit](https://www.openagentskill.com/api/badge/jinzhezenggroup-computational-chemistry-agent-skills?metric=audit&label=Audit)](https://www.openagentskill.com/skills/jinzhezenggroup-computational-chemistry-agent-skills/audit)
[![Agent Proven](https://www.openagentskill.com/api/badge/jinzhezenggroup-computational-chemistry-agent-skills?metric=proven&label=Agent%20Proven)](https://www.openagentskill.com/skills/jinzhezenggroup-computational-chemistry-agent-skills)
Preview badge Open audit Creator kit

Author

J

jinzhezenggroup✓

@jinzhezenggroup

Tags

computational-chemistryagent-skillsopenclawscientific-computingchemistry

Platform fit

Claude Code

Health signals

GitHub stars
128
Quality score
59/100
Last GitHub push
Aug 17, 2026
Framework hints
1
OpenAgentSkill views
14
Install copies
0
Outbound clicks
0

Community signal

Share whether this skill looks useful for your agent workflow. Aggregated feedback improves rankings over time.

Trust & safety

Review then install

85
  • GitHub adoption128 GitHub starsINFO
  • Stars/forks activity128 stars, 26 forks; issue activity unavailable in current metadataCHECK
  • Recent maintenance4d since pushPASS
  • License clarityLGPL-3.0PASS
  • README/SKILL.md completenessMetadata includes enough usage and workflow contextPASS
  • Dependency/runtime riskno major dependency risk hints in public metadataPASS

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InstallView on GitHub