1. Using DeePMD-Kit

This tutorial tell you how to use DeePMD-kit，for detail information, you can check DeePMD-kit Doc

Introduction

• 1.1. Introduction

Easy Install

• 1.2. Installation
  • 1.2.1. Install off-line packages
  • 1.2.2. Install with conda
  • 1.2.3. Install with docker
  • 1.2.4. Verify the installation

Theory

• 1.3. Theory

QuickStart

• 1.4. How to Setup a DeePMD-kit Training within 5 Minutes
  • 1.4.1. Tutorial Data
  • 1.4.2. Preparing Data
  • 1.4.3. Training
  • 1.4.4. Freeze/Compress the Model

Hands-on Tutorial

• 1.5. Handson-Tutorial(v2.0.3)
  • 1.5.1. Workflow of the DeePMD-kit
  • 1.5.2. Example: a gas-phase methane molecule
  • 1.5.3. Summary