Getting Started

In this text, we will call the deep neural network that is used to represent the interatomic interactions (Deep Potential) the model. The typical procedure of using DeePMD-kit is

• 1. Easy install
  • 1.1. Install off-line packages
  • 1.2. Install with conda
  • 1.3. Install with docker
  • 1.4. Install Python interface with pip
• 2. DeePMD-kit Quick Start Tutorial
  • 2.1. Task
  • 2.2. Table of contents
  • 2.3. Get tutorial data via git
  • 2.4. General Introduction
  • 2.5. Data preparation
  • 2.6. Prepare input script
  • 2.7. Train a model
  • 2.8. Freeze a model
  • 2.9. Test a model
  • 2.10. Run MD with LAMMPS