ReacNetGenerator
Guides
Tutorials and Applications
Developing
External resources
Paper
Group
GitHub
Guides
Tutorials and Applications
Developing
External resources
Paper
Group
GitHub
Quick search

Guides

  • Installation
  • Build ReacNetGenerator
  • Command line interface
  • Enable HMM filter
  • GUI version
  • Python interface
  • Online report loader

Tutorials and Applications

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

Developing

  • Python API

External resources

  • ReacNetGenerator paper
  • Accepted manuscript
  • GitHub
  • Docs »
  • Tutorials and Applications
  • ← Python interface
  • Simulation of the oxidation of methane →

Tutorials and Applications¶

Tutorials and Applications

  • 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
    • References
  • The thermal decomposition of CL-20 (C6H6N12O12)
    • Reference dataset
    • QM calculation
    • Training of the NN PES
    • Reactive molecular dynamic simulation
    • Analysis by ReacNetGenerator
  • ← Python interface
  • Simulation of the oxidation of methane →
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