2. Gas-Phase

Methane

• 2.1. Simulation of the oxidation of methane
  • 2.1.1. Step 1: Preparing the reference dataset
  • 2.1.2. Step 2. Training the Deep Potential (DP)
  • 2.1.3. Step 3: Freeze the model
  • 2.1.4. Step 4: Running MD simulation based on the DP
  • 2.1.5. Step 5: Analysis of the trajectory
  • 2.1.6. Acknowledge
  • 2.1.7. References