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fix finetune RMSE and memory issue #2860

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Merged
wanghan-iapcm merged 3 commits into from
Sep 25, 2023
Merged

fix finetune RMSE and memory issue #2860

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e4e7cb1
fix fintune RMSE and memory issue
njzjz Sep 24, 2023
821456e
Update deepmd/fit/ener.py
wanghan-iapcm Sep 25, 2023
3ca5714
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Sep 25, 2023
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10 changes: 7 additions & 3 deletions deepmd/fit/ener.py
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Original file line number Diff line number Diff line change
Expand Up @@ -856,9 +856,13 @@ def change_energy_bias(
delta_bias = np.linalg.lstsq(type_numbs, bias_diff, rcond=None)[0]
unbias_e = energy_predict + type_numbs @ delta_bias
atom_numbs = type_numbs.sum(-1)
rmse_ae = (
np.sqrt(np.square(unbias_e - energy_ground_truth)) / atom_numbs
).mean()
rmse_ae = np.sqrt(
np.mean(
np.square(
(unbias_e.ravel() - energy_ground_truth.ravel()) / atom_numbs
)
)
)
self.bias_atom_e[idx_type_map] += delta_bias.reshape(-1)
log.info(
f"RMSE of atomic energy after linear regression is: {rmse_ae} eV/atom."
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