deepmodeling / deepmodeling/DeePTB
Some questions about using DeePTB-E3 in liquid system
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Description
### Details
When I use DeePTB-E3 to train the model of liquid water box with 64 water molecular. It seems like the band predict is not fix with the band of dft. Thought the train_loss has been to 0.0005. So I want to know how to fix this problem.
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