Potential energy and total energy of AIMD, which is better for training? #4971
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EnergyPower-baoyan
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potential energy |
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Hello, Deeepmd developers:
I want use my AIMD trajectory to train a deepmd model. I confused that which energy should be extracted from my AIMD simulation, the potential energy ( not include kinetic energy) or the total energy ( include kinetic energy)?
Thanks for your answer, best regards!
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