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Could you explain what the energy of element C is? I don't think the energy of a single atom in a system has any physical meaning. |
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If the number of element A in a system is 180, the number of element B is 300, and the number of element C is 18, can the dp model accurately predict the energy and force of element C? Does deepmd-kit process this situation specially?
I have tried MTP, it can't accurately predict the energy and force of element C.
Thanks.
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