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DeepModeling Tutorial
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入门指南
1. 使用DeePMD-Kit
2. Using DP-GEN
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1. Gas-Phase
1.1. Simulation of the oxidation of methane
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DeepModeling Tutorial
1.
Gas-Phase
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1.
Gas-Phase
Methane
1.1. Simulation of the oxidation of methane
1.1.1. Step 1: Preparing the reference dataset
1.1.2. Step 2. Training the Deep Potential (DP)
1.1.3. Step 3: Freeze the model
1.1.4. Step 4: Running MD simulation based on the DP
1.1.5. Step 5: Analysis of the trajectory
1.1.6. Acknowledge
1.1.7. References
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