Hello, I want to ask, I expanded my system, then relaxed it, and then calculated the AIMD of 1300K frames at 300 K. I used this data as the initial data set and trained the model with DeePMD-kit, and found that the fitting result was very good. Do I need to add more data for training? Looking forward to your reply, thank you.

[gao890]

[Saberve]

You can calculate the RMSE of energy and force on the test set to evaluate whether it meets your accuracy requirements.