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fix(dpmodel): fix rmse_* in more_loss #5105

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Merged
wanghan-iapcm merged 1 commit into from
Dec 16, 2025
Merged

fix(dpmodel): fix rmse_* in more_loss #5105

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20 changes: 14 additions & 6 deletions deepmd/dpmodel/loss/ener.py
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Original file line number Diff line number Diff line change
Expand Up @@ -179,7 +179,9 @@ def call(
delta=self.huber_delta,
)
loss += pref_e * l_huber_loss
more_loss["rmse_e"] = self.display_if_exist(l2_ener_loss, find_energy)
more_loss["rmse_e"] = self.display_if_exist(
xp.sqrt(l2_ener_loss), find_energy
)
if self.has_f:
l2_force_loss = xp.mean(xp.square(diff_f))
if not self.use_huber:
Expand All @@ -191,7 +193,9 @@ def call(
delta=self.huber_delta,
)
loss += pref_f * l_huber_loss
more_loss["rmse_f"] = self.display_if_exist(l2_force_loss, find_force)
more_loss["rmse_f"] = self.display_if_exist(
xp.sqrt(l2_force_loss), find_force
)
if self.has_v:
virial_reshape = xp.reshape(virial, (-1,))
virial_hat_reshape = xp.reshape(virial_hat, (-1,))
Expand All @@ -207,7 +211,9 @@ def call(
delta=self.huber_delta,
)
loss += pref_v * l_huber_loss
more_loss["rmse_v"] = self.display_if_exist(l2_virial_loss, find_virial)
more_loss["rmse_v"] = self.display_if_exist(
xp.sqrt(l2_virial_loss), find_virial
)
if self.has_ae:
atom_ener_reshape = xp.reshape(atom_ener, (-1,))
atom_ener_hat_reshape = xp.reshape(atom_ener_hat, (-1,))
Expand All @@ -224,7 +230,7 @@ def call(
)
loss += pref_ae * l_huber_loss
more_loss["rmse_ae"] = self.display_if_exist(
l2_atom_ener_loss, find_atom_ener
xp.sqrt(l2_atom_ener_loss), find_atom_ener
)
if self.has_pf:
atom_pref_reshape = xp.reshape(atom_pref, (-1,))
Expand All @@ -233,7 +239,7 @@ def call(
)
loss += pref_pf * l2_pref_force_loss
more_loss["rmse_pf"] = self.display_if_exist(
l2_pref_force_loss, find_atom_pref
xp.sqrt(l2_pref_force_loss), find_atom_pref
)
if self.has_gf:
find_drdq = label_dict["find_drdq"]
Expand All @@ -254,7 +260,9 @@ def call(
+ (self.start_pref_gf - self.limit_pref_gf) * lr_ratio
)
loss += pref_gf * l2_gen_force_loss
more_loss["rmse_gf"] = self.display_if_exist(l2_gen_force_loss, find_drdq)
more_loss["rmse_gf"] = self.display_if_exist(
xp.sqrt(l2_gen_force_loss), find_drdq
)

self.l2_l = loss
more_loss["rmse"] = xp.sqrt(loss)
Expand Down