{"slug":"jinzhezenggroup-computational-chemistry-agent-skills","name":"Computational Chemistry Agent Skills","description":"A collection of 34 installable agent skills for running computational-chemistry workflows in OpenClaw, with clear documentation and a DOI citation.","long_description":"# Computational Chemistry Agent Skills\n\n[![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)\n[![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)\n[![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)\n<!-- SKILLS_BADGE_START -->\n[![Skills](https://img.shields.io/badge/skills-34-blue?style=for-the-badge)](#skills-summary)\n<!-- SKILLS_BADGE_END -->\n\nThis repository hosts [Agent Skills](https://agentskills.io/home) to run computational-chemistry tasks.\nThese skills can be installed and used in [OpenClaw](https://github.com/openclaw/openclaw), enabling OpenClaw to run complex computational-chemistry workflows.\n\nA website, [https://skills.jinzhezeng.group](https://skills.jinzhezeng.group), is hosted to view all skills.\n\n## Citation\n\nIf you use this repository in your research, please cite the following work:\n\n> 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)\n\n```bibtex\n@Article{Ding_JChemTheoryComput_2026,\n    author =   {Mingwei Ding and Chen Huang and Yibo Hu and Yifan Li and Zitian Lu and\n             Xingtai Yu and Duo Zhang and We","tagline":"Agent skills to run computational-chemistry tasks, used in OpenClaw","category":"research","tags":["computational-chemistry","agent-skills","openclaw","scientific-computing","chemistry"],"author":"jinzhezenggroup","verified":true,"attribution":{"status":"community_indexed","statusLabel":"Community indexed","shortLabel":"COMMUNITY INDEXED","sourceLabel":"OpenAgentSkill auto-indexer","sourceDetail":"jinzhezenggroup/computational-chemistry-agent-skills","creatorName":"jinzhezenggroup","creatorUrl":"https://github.com/jinzhezenggroup","sourceUrl":"https://github.com/jinzhezenggroup/computational-chemistry-agent-skills","indexedBy":"OpenAgentSkill community index","claimUrl":"https://www.openagentskill.com/skills/jinzhezenggroup-computational-chemistry-agent-skills#claim-this-skill","claimCta":"Claim this skill","trustNote":"This listing was indexed from public sources and is not marked official until a maintainer claim is approved.","publicNote":"Attribution links to the public repository or creator profile. Creators can claim the listing to update ownership signals."},"stats":{"stars":128,"forks":26,"verified_installs":0,"successful_runs":0,"total_outcomes":0,"rating":0,"review_count":0,"quality_score":58.57},"quality":{"score":94,"tier":"excellent","label":"Excellent","summary":"High-confidence pick with strong adoption and healthy maintenance signals.","signals":[{"label":"GitHub stars","value":"128","tone":"neutral"},{"label":"Freshness","value":"5d ago","tone":"positive"},{"label":"Install ready","value":"Yes","tone":"positive"},{"label":"License","value":"LGPL-3.0","tone":"neutral"}],"warnings":[]},"trust":{"version":"trust-score-v5","score":85,"base_score":88,"outcome_confidence":0,"tier":"strong","label":"Review then install","summary":"Good shortlist signal, but the agent should review audit notes, install policy, and outcome evidence before running it.","recommendedAction":"Use as the primary candidate after human or sandbox review.","decision":{"install_policy":"agent_install_candidate","auto_install_allowed":false,"human_review_required":true,"sandbox_first":true,"agent_action":"Ask for approval or run a sandbox-only trial before installing.","reasoning":["85/100 Trust Score v5","88/100 Trust Score v4 baseline","Needs more real agent outcomes before unattended install","Install path is available","Low metadata risk"],"review_required_when":["The workspace contains production secrets, payments, private customer data, or irreversible actions.","The install command requests shell, network, credential, database, or broad filesystem access.","Outcome evidence is missing, recently failed, or required human review.","Production credentials, payments, or irreversible account changes without explicit human review","Sensitive private data before reviewing repository code, license, and permission surface"]},"dimensions":[{"id":"github_adoption","label":"GitHub adoption","score":62,"weight":0.13,"status":"info","detail":"128 GitHub stars"},{"id":"repo_activity","label":"Stars/forks activity","score":57,"weight":0.08,"status":"warn","detail":"128 stars, 26 forks; 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issue activity unavailable in current metadata"},{"status":"pass","label":"Recent maintenance","detail":"5d since push"},{"status":"pass","label":"License clarity","detail":"LGPL-3.0"},{"status":"pass","label":"README/SKILL.md completeness","detail":"Metadata includes enough usage and workflow context"},{"status":"pass","label":"Dependency/runtime risk","detail":"no major dependency risk hints in public metadata"},{"status":"pass","label":"Install availability","detail":"npx skills add jinzhezenggroup/computational-chemistry-agent-skills"},{"status":"pass","label":"Install command safety","detail":"standard package or runtime install path"},{"status":"pass","label":"Permission surface","detail":"filesystem or document access"},{"status":"pass","label":"Repository evidence","detail":"https://github.com/jinzhezenggroup/computational-chemistry-agent-skills"},{"status":"pass","label":"Review status","detail":"AI review data available"},{"status":"info","label":"Agent Proven outcomes","detail":"No agent outcome data yet"},{"status":"pass","label":"Ownership","detail":"Listing manually verified"},{"status":"pass","label":"OpenAgentSkill usage","detail":"14 views, 0 install copies"},{"status":"info","label":"Agent outcomes","detail":"No agent outcome data yet"}],"strengths":["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"],"warnings":["Stars/forks activity: 128 stars, 26 forks; 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issue activity unavailable in current metadata"],"backward_compatible":{"trust_score_v4":{"version":"trust-score-v4","score":88,"tier":"production","label":"Production candidate","summary":"Strong OpenAgentSkill Trust Score across adoption, recent maintenance, license clarity, documentation, dependency/runtime risk, install safety, permission surface, and install availability."}}},"trust_score_v5":{"version":"trust-score-v5","score":85,"base_score":88,"outcome_confidence":0,"tier":"strong","label":"Review then install","summary":"Good shortlist signal, but the agent should review audit notes, install policy, and outcome evidence before running it.","recommendedAction":"Use as the primary candidate after human or sandbox review.","decision":{"install_policy":"agent_install_candidate","auto_install_allowed":false,"human_review_required":true,"sandbox_first":true,"agent_action":"Ask for approval or run a sandbox-only trial before installing.","reasoning":["85/100 Trust Score v5","88/100 Trust Score v4 baseline","Needs more real agent outcomes before unattended install","Install path is available","Low metadata risk"],"review_required_when":["The workspace contains production secrets, payments, private customer data, or irreversible actions.","The install command requests shell, network, credential, database, or broad filesystem access.","Outcome evidence is missing, recently failed, or required human review.","Production credentials, payments, or irreversible account changes without explicit human review","Sensitive private data before reviewing repository code, license, and permission surface"]},"dimensions":[{"id":"github_adoption","label":"GitHub adoption","score":62,"weight":0.13,"status":"info","detail":"128 GitHub stars"},{"id":"repo_activity","label":"Stars/forks activity","score":57,"weight":0.08,"status":"warn","detail":"128 stars, 26 forks; 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issue activity unavailable in current metadata"]},"coverageTags":["Research","Research agents","computational-chemistry","agent-skills","openclaw","scientific-computing","chemistry","Python"]},"audit":{"audit_score":92,"risk_level":"safe_to_try","risk_label":"Safe to try","quality_score":94,"trust_score":88,"maintenance_score":100,"security_score":89,"install_score":92,"warnings":["Stars/forks activity: 128 stars, 26 forks; issue activity unavailable in current metadata"]},"quality_signals":{"model":"v2","star_score":14.77,"usage_score":0,"review_score":13.8,"metadata_score":15,"freshness_score":15},"platforms":["Python","Claude Code"],"use_cases":[{"slug":"github-automation","title":"GitHub automation","url":"https://www.openagentskill.com/use-cases/github-automation"},{"slug":"research-agents","title":"Research agents","url":"https://www.openagentskill.com/use-cases/research-agents"},{"slug":"coding-agents","title":"Coding agents","url":"https://www.openagentskill.com/use-cases/coding-agents"},{"slug":"rag-knowledge","title":"RAG and knowledge","url":"https://www.openagentskill.com/use-cases/rag-knowledge"}],"stacks":[{"slug":"research-report-agent","title":"Research report agent","url":"https://www.openagentskill.com/collections/research-report-agent"},{"slug":"content-growth-agent","title":"Content growth agent","url":"https://www.openagentskill.com/collections/content-growth-agent"},{"slug":"coding-review-agent","title":"Coding review agent","url":"https://www.openagentskill.com/collections/coding-review-agent"}],"install":"npx skills add jinzhezenggroup/computational-chemistry-agent-skills","install_targets":[{"id":"openagentskill-cli","label":"CLI","title":"OpenAgentSkill CLI","kind":"command","value":"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","description":"Resolve policy, run the source installer safely, and report a verified install receipt.","copyLabel":"Copy command"},{"id":"codex","label":"Codex","title":"Codex install prompt","kind":"agent-prompt","value":"Install the \"Computational Chemistry Agent Skills\" agent skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills. Read its SKILL.md or equivalent instructions first, install only the files needed for this workspace, and summarize any required setup before using it. Skill purpose: A collection of 34 installable agent skills for running computational-chemistry workflows in OpenClaw, with clear documentation and a DOI citation. After the install attempt, report the result to https://www.openagentskill.com/api/agent/outcome with POST JSON {\"event_id\":\"install_<unique-id>\",\"skill_slug\":\"jinzhezenggroup-computational-chemistry-agent-skills\",\"task\":\"Install Computational Chemistry Agent Skills\",\"agent\":\"codex\",\"outcome\":\"success\",\"install_used\":true}. Replace event_id with a unique value and outcome with success or failed. Report success only after the skill is installed and a minimal verification passes.","description":"Give Codex a repo-aware install prompt when the skill is not available through a local CLI.","copyLabel":"Copy prompt"},{"id":"claude-code","label":"Claude Code","title":"Claude Code skill prompt","kind":"agent-prompt","value":"Add \"Computational Chemistry Agent Skills\" as a Claude Code skill from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills. Inspect the skill instructions, place the reusable skill files in the appropriate local skills location for this project, and report the activation steps. Skill purpose: A collection of 34 installable agent skills for running computational-chemistry workflows in OpenClaw, with clear documentation and a DOI citation. After the install attempt, report the result to https://www.openagentskill.com/api/agent/outcome with POST JSON {\"event_id\":\"install_<unique-id>\",\"skill_slug\":\"jinzhezenggroup-computational-chemistry-agent-skills\",\"task\":\"Install Computational Chemistry Agent Skills\",\"agent\":\"claude-code\",\"outcome\":\"success\",\"install_used\":true}. Replace event_id with a unique value and outcome with success or failed. Report success only after the skill is installed and a minimal verification passes.","description":"Use this prompt to ask Claude Code to add the skill and explain the local activation steps.","copyLabel":"Copy prompt"},{"id":"cursor","label":"Cursor","title":"Cursor rule prompt","kind":"agent-prompt","value":"Turn \"Computational Chemistry Agent Skills\" from https://github.com/jinzhezenggroup/computational-chemistry-agent-skills into a reusable Cursor project rule or agent instruction. Preserve the core workflow, adapt paths to this repo, and keep the rule scoped to tasks where it is relevant. Skill purpose: A collection of 34 installable agent skills for running computational-chemistry workflows in OpenClaw, with clear documentation and a DOI citation. After the install attempt, report the result to https://www.openagentskill.com/api/agent/outcome with POST JSON {\"event_id\":\"install_<unique-id>\",\"skill_slug\":\"jinzhezenggroup-computational-chemistry-agent-skills\",\"task\":\"Install Computational Chemistry Agent Skills\",\"agent\":\"cursor\",\"outcome\":\"success\",\"install_used\":true}. Replace event_id with a unique value and outcome with success or failed. Report success only after the skill is installed and a minimal verification passes.","description":"Use this when installing as Cursor project rules or reusable agent instructions.","copyLabel":"Copy prompt"}],"repository":"https://github.com/jinzhezenggroup/computational-chemistry-agent-skills","github_repo":"jinzhezenggroup/computational-chemistry-agent-skills","version":"1.0.0","license":"LGPL-3.0","urls":{"web":"https://www.openagentskill.com/skills/jinzhezenggroup-computational-chemistry-agent-skills","repository":"https://github.com/jinzhezenggroup/computational-chemistry-agent-skills","api":"/api/agent/skills/jinzhezenggroup-computational-chemistry-agent-skills","install_api":"/api/skills/jinzhezenggroup-computational-chemistry-agent-skills/install"},"meta":{"created_at":"2026-08-17T17:36:05.453442+00:00","updated_at":"2026-08-18T17:22:21.819119+00:00","agent_friendly":true}}