OpenAgentSkill Registry Manifest
Skill: chem-dft-orca-optimization
Slug: learningmatter-mit-chem-dft-orca-optimization
Category: [chemistry]
Description: Run DFT geometry optimization (minimization or TS search) on a molecular structure using ORCA via SCINE/ReaDuct wrapper.

Agent fit:
- Decision: 68/100 Prototype first
- Primary fit: GitHub automation
- Role: Fallback candidate

Supply profile:
- Track: Coding and developer agents
- Scenario: GitHub automation
- Applicable agents: Claude Code, CLI, Codex, Cursor
- Maintenance: 5d since push
- Risk: Needs review

Trust:
- Trust score: 68/100 Manual review
- Audit: 76/100 Needs review

Attribution:
- Status: Registry indexed
- Source: github candidate review
- Creator: learningmatter-mit
- Claim URL: https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-optimization#claim-this-skill

Install:
npx skills add learningmatter-mit/AtomisticSkills --skill chem-dft-orca-optimization

URLs:
- Web: https://www.openagentskill.com/skills/learningmatter-mit-chem-dft-orca-optimization
- API: https://www.openagentskill.com/api/agent/skills/learningmatter-mit-chem-dft-orca-optimization
- Install API: https://www.openagentskill.com/api/skills/learningmatter-mit-chem-dft-orca-optimization/install
- Repository: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/chem-dft-orca-optimization