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dpdata-minimizer

Minimize geometries with dpdata minimizer plugins to produce a LabeledSystem.

124|25|Updated Feb 20, 2026
Search Tags:#driver#ase#minimizer#dpdata#geometry-minimization#sqm#labeled-system
One-click install
npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-minimizer
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: dpdata-minimizer
Source: https://github.com/jinzhezenggroup/computational-chemistry-agent-skills/tree/main/tools/dpdata-minimizer
Command: npx skills add https://github.com/jinzhezenggroup/computational-chemistry-agent-skills --skill dpdata-minimizer

SYSTEM DOCUMENTATION & REQUIREMENTS

What problem does it solve?

Minimizes geometries with dpdata minimizer plugins to produce a labeled system.

Core Features & Use Cases

  • A Minimizer performs geometry optimization (updates coordinates) and returns labeled results.
  • dpdata exposes this as:
System.minimize(*args, minimizer: str|Minimizer, **kwargs) -> LabeledSystem
  • Supported minimizers include ase and sqm.
  • Relationship to drivers (important)

Quick Start

Create a System from your geometry file and call System.minimize with a minimizer key (for example 'ase' or 'sqm') along with an appropriate driver to obtain a LabeledSystem.

Frequently Asked Questions about dpdata-minimizer

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

FAQPage Schema
How do I perform geometry optimization and output a labeled system?▼

Geometry optimization updates coordinates and returns labeled results by calling System.minimize with a minimizer key, producing a LabeledSystem containing optimized coordinates, energies, and forces.

What minimizers can I use with dpdata for geometry minimization?▼

Supported minimizers for geometry minimization include ase and sqm, which perform coordinate updates and return labeled coordinates, energies, and forces via the System.minimize API.

How does a dpdata Driver work with the minimizer function?▼

A dpdata Driver provides compatible calculators for the minimizer to perform geometry optimization, requiring you to construct and pass an appropriate Driver when calling System.minimize to obtain a LabeledSystem.

Can I use sqm for geometry optimization in dpdata workflows?▼

Yes, sqm is a supported minimizer for geometry optimization in dpdata, allowing you to update coordinates and generate a LabeledSystem with energies and forces through the System.minimize Python API.

What do I need to set up before running geometry minimization with dpdata?▼

You need to create a System from your geometry file and construct a dpdata Driver for compatible calculators before calling System.minimize with your chosen minimizer key to produce a LabeledSystem.

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