From the author
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.
Install
npx skills add jinzhezenggroup/computational-chemistry-agent-skills --skill ase -a claude-code
Installs to .claude/skills/ase/ · Each command fetches the skill straight from GitHub with the open skills CLI.
Byte-identical to the scanned commit, with the repository’s licence and a SOURCE.txt.
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Why 84
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Similar skills
Closest to this one by what they do and when they are used.
- ase-calculatorsjinzhezenggroup/computational-chemistry-agent-skillsRoute ASE calculator-backend requests to adapter subskills based on backend choice. Use when ASE workflows need backend-specific calculator setup (for example GPAW or MACE) while keeping workflow logic backend-agnostic.Planning★ 154
- ase-workflowsjinzhezenggroup/computational-chemistry-agent-skillsRoute ASE atomistic workflow requests to task-specific subskills based on user intent. Use when the user asks for ASE-based static, relaxation, MD, or NEB workflows and you must apply consistent workflow controls independent of calculator backend.Planning★ 154
- macejinzhezenggroup/computational-chemistry-agent-skillsConfigure ASE MACE calculator adapter settings for ASE workflows. Use when ASE workflow tasks require MACE backend setup including model path/version, device/precision, stress availability, and inference controls.Productivity★ 154
- gpawjinzhezenggroup/computational-chemistry-agent-skillsConfigure ASE GPAW calculator adapter settings for ASE workflows. Use when ASE workflow tasks require GPAW backend setup including mode, k-point, convergence, and restart policies.Productivity★ 154
- staticjinzhezenggroup/computational-chemistry-agent-skillsPrepare ASE static (single-point) workflow tasks with backend-agnostic workflow controls. Use when the user needs one-shot energy/force/stress evaluation through an ASE calculator adapter.Productivity★ 154
- relaxjinzhezenggroup/computational-chemistry-agent-skillsPrepare ASE geometry-optimization workflow tasks with backend-agnostic controls. Use when the user needs structural relaxation while selecting optimizer, convergence target, constraints, and output trajectory policy independently of calculator backend.Productivity★ 154
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