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ReacNetGenerator

ReacNetGenerator

  • User Guide
  • Examples
  • Development
  • More
  • Report Loader
  • GitHub
  • Paper
  • User Guide
  • Examples
  • Development
  • More
  • Report Loader
  • GitHub
  • Paper

Section Navigation

Tutorials

  • Tutorial: Installation
  • Tutorial: Analysis

Case Studies

  • Simulation of the oxidation of methane
  • The thermal decomposition of CL-20 (C6H6N12O12)

Publications

  • Publications driven by ReacNetGenerator
  • Examples

Examples#

Tutorials

  • Tutorial: Installation
    • Install ReacNetGenerator
  • Tutorial: Analysis

Case Studies

  • Simulation of the oxidation of methane
    • Step 1: Preparing the reference dataset
    • Step 2. Training the Deep Potential (DP)
    • Step 3: Freeze the model
    • Step 4: Running MD simulation based on the DP
    • Step 5: Analysis of the trajectory
    • Acknowledge
  • The thermal decomposition of CL-20 (C6H6N12O12)
    • DP-GEN workflow
    • Analysis by ReacNetGenerator

Publications

  • Publications driven by ReacNetGenerator

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Python interface

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Tutorial: Installation

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