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When I train other phases (bcc, fcc), the error is much lower and melting point is good. |
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Could you check the AIMD setup? If the model works for bcc and fcc phases I
guess maybe the numerical error of DFT in this new case have some problems.
You may pick up some snapshots in the training data, do DFT calculations
with a more strict criterion (ecut, kpoint, etc.) and see the results are
consistent with you training data or not.
Best wishes,
Linfeng
…On Tue, Feb 25, 2020 at 10:08 AM psn417 ***@***.***> wrote:
When I train other phases (bcc, fcc), the error is much lower and melting
point is good.
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I use 170000 AIMD frames to train a model, but error (both training and testing) is high and the melting point is different from AIMD. I try to modify the number of neurons , but result is similiar. How can I make error lower?
My Input:
{
"_comment": " model parameters",
"use_smooth": false,
"sel_a": [40],
"sel_r": [60],
"rcut": 5,
"n_neuron": [240, 240, 240],
"axis_rule": [],
,
}
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