mace

Configure ASE MACE backend parameters for ASE workflows.

124|25|Updated Feb 20, 2026
One-click install
npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill mace
Or copy as Structured Prompt for Agent
Please help me install this Agent Skill.
Skill: mace
Source: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/main/atomistic-workflows/ase/ase-calculators/mace
Command: npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill mace

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

This adapter centralizes and automates the configuration of MACE-backed ASE calculators, ensuring consistent model path, device policy, and precision settings across ASE workflows.

Core Features & Use Cases

  • MACE backend configuration: specify model checkpoint/path, device policy (cpu/cuda), and precision policy.
  • Workflow integration: supports ASE tasks requiring deterministic inference with a MACE backend and explicit restart/checkpoint behavior.
  • Extensibility: defines required inputs (model, device, precision, stress support) and exposes a consistent calculator configuration payload for downstream workflows.

Quick Start

Initialize the MACE-backed ASE calculator adapter by providing a model path and a target device policy for your first ASE workflow.

Frequently Asked Questions about mace

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I configure a MACE backend for ASE workflows?

To configure a MACE backend for ASE workflows, you specify the model checkpoint path, device policy, precision policy, and stress capability to generate a calculator configuration payload for downstream tasks.

What parameters are required to set up an ASE MACE calculator adapter?

Setting up an ASE MACE calculator adapter requires defining the model path, device policy such as cpu or cuda, precision policy, stress support, and restart or checkpoint behavior to ensure deterministic inference.

Can I use a MACE backend with ASE for deterministic inference on specific devices?

Yes, you can use a MACE backend with ASE for deterministic inference by explicitly defining a device policy like cpu or cuda and a precision policy within the calculator configuration payload.

Does the ASE MACE adapter support restart and checkpoint behavior for workflows?

Yes, the ASE MACE adapter supports explicit restart and checkpoint behavior, ensuring that your ASE workflows maintain consistent model paths and device settings across interrupted or resumed simulations.

What is the best way to centralize MACE calculator configuration across multiple ASE workflows?

The best way to centralize MACE calculator configuration is using an adapter that automates model path, device policy, and precision settings, producing a consistent configuration payload for all ASE workflows.

When do I need to specify stress capability in an ASE MACE backend configuration?

You need to specify stress capability in an ASE MACE backend configuration when your ASE workflows require stress calculations, ensuring the calculator configuration payload accurately reflects this support.