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DeepModeling Tutorial 0.1 documentation

Getting Started

  • 1. Using DeePMD-Kit
    • 1.1. Introduction
    • 1.2. Installation
    • 1.3. Theory
    • 1.4. How to Setup a DeePMD-kit Training within 5 Minutes
    • 1.5. Handson-Tutorial(v2.0.3)
  • 2. Using DP-GEN
    • 2.1. Install DP-GEN
    • 2.2. Hands-on tutorial for DP-GEN (v0.10.6)

Case Studies

  • 1. Practical-Guidelines-for-DP
    • 1.1. Practical Guidelines for DP
  • 2. Convergence-Test
    • 2.1. Convergence Test
  • 3. Gas-Phase
    • 3.1. Simulation of the oxidation of methane
  • 4. Mg-Y_alloy
    • 4.1. Mg-Y alloy system
  • 5. Transfer-learning
    • 5.1. Transfer-learning

Resources

  • 1. Learning Resources
  • 2. Writing Tips

Q & A

  • Q & A
  • .rst

Using DP-GEN

2. Using DP-GEN#

This tutorial tell you how to use DP-GEN,for detail information, you can check DP-GEN Doc

Installation

  • 2.1. Install DP-GEN
    • 2.1.1. Install with pip
    • 2.1.2. Install with source code
    • 2.1.3. Verify the installation

Hands-on Tutorials

  • 2.2. Hands-on tutorial for DP-GEN (v0.10.6)
    • 2.2.1. Workflow of the DP-GEN
    • 2.2.2. Example: a gas phase methane molecule
    • 2.2.3. Simplify
    • 2.2.4. Auto-test
    • 2.2.5. Summary

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