# Ase Calculators

> Route 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.

- Skill: `gabrielmoreira/ase-calculators` (Agent Skill)
- Install (CLI): `npx skillmds@latest add gabrielmoreira/ase-calculators`
- Raw SKILL.md: https://api.skillmd.com/api/skills/gabrielmoreira/ase-calculators/raw
- Safety review: pending (external: skill-scanner PASS, skillspector PASS)
- Works with: Claude Code, Claude.ai, OpenAI Codex
- Category: AI & ML
- License: MIT
- Author: gabrielmoreira (https://skillmd.com/u/gabrielmoreira)
- Updated: 2026-09-09
- Page: https://skillmd.com/skills/gabrielmoreira/ase-calculators

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# ASE Calculators Router

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/gpaw`
- `ase/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`, `neb` controls)
- execute calculations directly

## Routing rules

1. GPAW backend requested -> `ase/ase-calculators/gpaw`
1. MACE backend requested -> `ase/ase-calculators/mace`
1. if backend unspecified, propose options and ask one focused question

## Shared output contract

Return:

1. selected adapter path
1. backend configuration summary
1. unresolved backend prerequisites