Merge pull request #443 from ACEsuit/no_stress_per_atom

get rid of all stress/n_atoms
ACEsuit · Jun 6, 2024 · 346999c · 346999c
2 parents 14ec4ec + d523746
commit 346999c
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Showing 3 changed files with 46 additions and 54 deletions.
diff --git a/mace/modules/loss.py b/mace/modules/loss.py
@@ -31,11 +31,10 @@ def weighted_mean_squared_stress(ref: Batch, pred: TensorDict) -> torch.Tensor:
     # energy: [n_graphs, ]
     configs_weight = ref.weight.view(-1, 1, 1)  # [n_graphs, ]
     configs_stress_weight = ref.stress_weight.view(-1, 1, 1)  # [n_graphs, ]
-    num_atoms = (ref.ptr[1:] - ref.ptr[:-1]).view(-1, 1, 1)  # [n_graphs,]
     return torch.mean(
         configs_weight
         * configs_stress_weight
-        * torch.square((ref["stress"] - pred["stress"]) / num_atoms)
+        * torch.square(ref["stress"] - pred["stress"])
     )  # []
 
 

diff --git a/mace/tools/train.py b/mace/tools/train.py
@@ -60,13 +60,13 @@ def valid_err_log(
         )
     elif (
         log_errors == "PerAtomRMSEstressvirials"
-        and eval_metrics["rmse_stress_per_atom"] is not None
+        and eval_metrics["rmse_stress"] is not None
     ):
         error_e = eval_metrics["rmse_e_per_atom"] * 1e3
         error_f = eval_metrics["rmse_f"] * 1e3
-        error_stress = eval_metrics["rmse_stress_per_atom"] * 1e3
+        error_stress = eval_metrics["rmse_stress"] * 1e3
         logging.info(
-            f"head: {valid_loader_name}, Epoch {epoch}: loss={valid_loss:.4f}, RMSE_E_per_atom={error_e:.1f} meV, RMSE_F={error_f:.1f} meV / A, RMSE_stress_per_atom={error_stress:.1f} meV / A^3"
+            f"head: {valid_loader_name}, Epoch {epoch}: loss={valid_loss:.4f}, RMSE_E_per_atom={error_e:.1f} meV, RMSE_F={error_f:.1f} meV / A, RMSE_stress={error_stress:.1f} meV / A^3"
         )
     elif (
         log_errors == "PerAtomRMSEstressvirials"
@@ -405,7 +405,6 @@ def __init__(self, loss_fn: torch.nn.Module):
             "stress_computed", default=torch.tensor(0.0), dist_reduce_fx="sum"
         )
         self.add_state("delta_stress", default=[], dist_reduce_fx="cat")
-        self.add_state("delta_stress_per_atom", default=[], dist_reduce_fx="cat")
         self.add_state(
             "virials_computed", default=torch.tensor(0.0), dist_reduce_fx="sum"
         )
@@ -434,10 +433,6 @@ def update(self, batch, output):  # pylint: disable=arguments-differ
         if output.get("stress") is not None and batch.stress is not None:
             self.stress_computed += 1.0
             self.delta_stress.append(batch.stress - output["stress"])
-            self.delta_stress_per_atom.append(
-                (batch.stress - output["stress"])
-                / (batch.ptr[1:] - batch.ptr[:-1]).view(-1, 1, 1)
-            )
         if output.get("virials") is not None and batch.virials is not None:
             self.virials_computed += 1.0
             self.delta_virials.append(batch.virials - output["virials"])
@@ -480,10 +475,8 @@ def compute(self):
             aux["q95_f"] = compute_q95(delta_fs)
         if self.stress_computed:
             delta_stress = self.convert(self.delta_stress)
-            delta_stress_per_atom = self.convert(self.delta_stress_per_atom)
             aux["mae_stress"] = compute_mae(delta_stress)
             aux["rmse_stress"] = compute_rmse(delta_stress)
-            aux["rmse_stress_per_atom"] = compute_rmse(delta_stress_per_atom)
             aux["q95_stress"] = compute_q95(delta_stress)
         if self.virials_computed:
             delta_virials = self.convert(self.delta_virials)

diff --git a/tests/test_run_train.py b/tests/test_run_train.py
@@ -107,30 +107,30 @@ def test_run_train(tmp_path, fitting_configs):
         Es.append(at.get_potential_energy())
 
     print("Es", Es)
-    # from a run on 28/03/2023 on main 88d49f9ed6925dec07d1777043a36e1fe4872ff3
+    # from a run on 04/06/2024 on stress_bugfix 967f0bfb6490086599da247874b24595d149caa7
     ref_Es = [
         0.0,
         0.0,
-        -0.03911274694160493,
-        -0.0913651377675312,
-        -0.14973695873658766,
-        -0.0664839502025434,
-        -0.09968814898703926,
-        0.1248460531971883,
-        -0.0647495831154953,
-        -0.14589298347245963,
-        0.12918668431788108,
-        -0.13996496272772996,
-        -0.053211348522482806,
-        0.07845141245421094,
-        -0.08901520083723416,
-        -0.15467129065263446,
-        0.007727727865546765,
-        -0.04502061132025605,
-        -0.035848783030374,
-        -0.24410687104937906,
-        -0.0839034724949955,
-        -0.14756571357354326,
+        -0.039181344585828524,
+        -0.0915223395136733,
+        -0.14953484236456582,
+        -0.06662480820063998,
+        -0.09983737353050133,
+        0.12477442296789745,
+        -0.06486086271762856,
+        -0.1460607988519944,
+        0.12886334908465508,
+        -0.14000990081920373,
+        -0.05319886578958313,
+        0.07780520158391,
+        -0.08895480281886901,
+        -0.15474719614734422,
+        0.007756765146527644,
+        -0.044879267197498685,
+        -0.036065736712447574,
+        -0.24413743841886623,
+        -0.0838104612106429,
+        -0.14751978636626545
     ]
 
     assert np.allclose(Es, ref_Es)
@@ -178,30 +178,30 @@ def test_run_train_missing_data(tmp_path, fitting_configs):
         Es.append(at.get_potential_energy())
 
     print("Es", Es)
-    # from a run on 28/03/2023 on main 88d49f9ed6925dec07d1777043a36e1fe4872ff3
+    # from a run on 04/06/2024 on stress_bugfix 967f0bfb6490086599da247874b24595d149caa7
     ref_Es = [
         0.0,
         0.0,
-        -0.05449966431966507,
-        -0.11237663925685797,
-        0.03914539466246801,
-        -0.07500800414261456,
-        -0.13471106701173396,
-        0.02937255038020199,
-        -0.0652196693921633,
-        -0.14946129637190012,
-        0.19412338220281133,
-        -0.13546947741234333,
-        -0.05235148626886153,
-        -0.04957190959243316,
-        -0.07081384032242896,
-        -0.24575839901841345,
-        -0.0020512332640394916,
-        -0.038630330106902526,
-        -0.13621347044601181,
-        -0.2338465954158298,
-        -0.11777474787291177,
-        -0.14895508008918812,
+        -0.05464025113696155,
+        -0.11272131295940478,
+        0.039200919331076826,
+        -0.07517990972827505,
+        -0.13504202474582666,
+        0.0292022872055344,
+        -0.06541099574579018,
+        -0.1497824717832886,
+        0.19397709360828813,
+        -0.13587609467143014,
+        -0.05242956276828463,
+        -0.0504862057364953,
+        -0.07095795959430119,
+        -0.2463753796753703,
+        -0.002031543147676121,
+        -0.03864918790300681,
+        -0.13680153117705554,
+        -0.23418951968636786,
+        -0.11790833839379238,
+        -0.14930562311066484
     ]
     assert np.allclose(Es, ref_Es)