keep default to be True and set to false with orb v1

orbital-materials · Oct 4, 2024 · 12b44e4 · 12b44e4
1 parent 13910c6
commit 12b44e4
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Showing 2 changed files with 6 additions and 1 deletion.
diff --git a/orb_models/forcefield/graph_regressor.py b/orb_models/forcefield/graph_regressor.py
@@ -117,7 +117,7 @@ def __init__(
         mlp_hidden_dim: int,
         target: Union[str, PropertyDefinition],
         dropout: Optional[float] = None,
-        remove_mean: bool = False,
+        remove_mean: bool = True,
     ):
         """Initializes the NodeHead MLP.
 

diff --git a/orb_models/forcefield/pretrained.py b/orb_models/forcefield/pretrained.py
@@ -112,6 +112,7 @@ def orb_v1(
             num_mlp_layers=1,
             mlp_hidden_dim=256,
             target="forces",
+            remove_mean=False,
         ),
         stress_head=GraphHead(
             latent_dim=256,
@@ -196,6 +197,7 @@ def orb_d3_v1(
             num_mlp_layers=1,
             mlp_hidden_dim=256,
             target="forces",
+            remove_mean=False,
         ),
         stress_head=GraphHead(
             latent_dim=256,
@@ -235,6 +237,7 @@ def orb_d3_sm_v1(
             num_mlp_layers=1,
             mlp_hidden_dim=256,
             target="forces",
+            remove_mean=False,
         ),
         stress_head=GraphHead(
             latent_dim=256,
@@ -273,6 +276,7 @@ def orb_d3_xs_v1(
             num_mlp_layers=1,
             mlp_hidden_dim=256,
             target="forces",
+            remove_mean=False,
         ),
         stress_head=GraphHead(
             latent_dim=256,
@@ -312,6 +316,7 @@ def orb_v1_mptraj_only(
             num_mlp_layers=1,
             mlp_hidden_dim=256,
             target="forces",
+            remove_mean=False,
         ),
         stress_head=GraphHead(
             latent_dim=256,