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it is highly possible that the virial labels are not consistent with energies and forces. please check the convergence of virial with respect to the energy cutoff and k-spacing used in your dft calculations. |
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For the same system, adding stress information makes the accuracy worse instead, here are my test results:
As I understand it, adding stress should make the accuracy higher, but it turns out to be the other way around, I want to train the accuracy to an order of magnitude of 1e-3 for energy and an order of magnitude of 1e-2 for force, how do I tweak the parameters, can you give some advice?
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