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Please have a look on MPtrj dataset description |
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Hi, I don't know if the energy predicted by CHGnet is toal energy, I compare the energy obtained by Vasp (free energy TOTEN) to it and it gives an error of 10ev, the number of atoms is 48.
And I don't know which of the MP terms the predicted energy comes from
Thank you for your help. It's very important for me to understand.
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