mace

Name: mace
Author: jinzhezenggroup

113stars23forks

How to install mace?

jinzhezenggroup/computational-chemistry-agent-skills/mace

$npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill mace

Installs into the current project.

Summary

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.

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SKILL.md

1	# ASE MACE Adapter (Subskill)
2
3	## Scope
4
5	This adapter configures MACE backend parameters for ASE workflows.
6
7	It should return calculator configuration, not workflow logic.
8
9	## Must provide
10
11	- model checkpoint/path
12	- device policy (`cpu`/`cuda`)
13	- precision policy
14	- stress/force capability requirements
15
16	## Usually should be explicit
17
18	- batch/inference tuning
19	- model domain applicability note
20	- restart/checkpoint policy
21
22	## Expected output
23
24	1. calculator configuration payload
25	1. backend assumptions and prerequisites
26	1. unresolved backend choices

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