jinzhezenggroup/computational-chemistry-agent-skills/mace

Claude Code and agent skill by jinzhezenggroup/computational-chemistry-agent-skills

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Checking that the SKILL.md file is still in the repository.

Configure 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.

Install

npx vskill@latest install jinzhezenggroup/computational-chemistry-agent-skills/mace

SKILL.md

ASE MACE Adapter (Subskill)

Scope

This adapter configures MACE backend parameters for ASE workflows.

It should return calculator configuration, not workflow logic.

Must provide

  • model checkpoint/path
  • device policy (cpu/cuda)
  • precision policy
  • stress/force capability requirements

Usually should be explicit

  • batch/inference tuning
  • model domain applicability note
  • restart/checkpoint policy

Expected output

  1. calculator configuration payload
  2. backend assumptions and prerequisites
  3. unresolved backend choices

Security

  • Security scanPassed, 100 of 100Pattern checks on the skill's files.
  • Model reviewNot runA model review is scheduled for the next rescan.

Quality evaluation

  • Task evaluationNot runNo evaluation yet. Run one in Skill Studio.

Source

Popularity

Repository stars
118
Repository forks
24
7-day trend score
24

Stars and forks are for the whole GitHub repository, not this skill alone. Not refreshed yet.

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