diff --git a/orb_models/forcefield/graph_regressor.py b/orb_models/forcefield/graph_regressor.py index 2679c8a..42878c5 100644 --- 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 index 7b2621e..6889da1 100644 --- 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,