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