Computational-chemistry-agent-skills mace

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

source · Clone the upstream repo

git clone https://github.com/jinzhezenggroup/computational-chemistry-agent-skills

Claude Code · Install into ~/.claude/skills/

T=$(mktemp -d) && git clone --depth=1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills "$T" && mkdir -p ~/.claude/skills && cp -r "$T/atomistic-workflows/ase/ase-calculators/mace" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-mace && rm -rf "$T"

manifest: atomistic-workflows/ase/ase-calculators/mace/SKILL.md

source content

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

calculator configuration payload
backend assumptions and prerequisites
unresolved backend choices