ASE Calculators Router
SkillAI & modelsRoute 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.
Available today. Use it from your connected AI after setup.
No other account needed.
Connect ahel once, and every AI you use reads what you have installed.
Then ask your AI: use the ASE Calculators Router skill
What this skill tells your AI
The instructions your AI receives, as published by jinzhezenggroup/computational-chemistry-agent-skills in atomistic-workflows/ase/ase-calculators/SKILL.md and read by ahel’s review.
Use this skill as the top-level ASE calculator adapter layer.
Purpose
This skill routes backend selection to one adapter subskill path:
ase/ase-calculators/gpawase/ase-calculators/mace
Scope
This router skill should:
- identify backend requested by user or workflow
- verify minimum backend prerequisites
- delegate backend-specific calculator configuration
- return adapter configuration summary to workflow layer
This router skill should not:
- own workflow-level logic (
relax,md,nebcontrols) - execute calculations directly
Routing rules
- GPAW backend requested ->
ase/ase-calculators/gpaw - MACE backend requested ->
ase/ase-calculators/mace - if backend unspecified, propose options and ask one focused question
Shared output contract
Return:
- selected adapter path
- backend configuration summary
- unresolved backend prerequisites
Signals
- GitHub stars
- 138
- Forks
- 26
- Last commit
- Sep 2026
Advanced
- Catalog kind
- skill
- Gateway key
ase-calculators- Source
- github.com/jinzhezenggroup/computational-chemistry-agent-skills