Merge pull request #12 from tsg-biosim/patch-1

Corrected model prediction unit conversion
deeporiginbio · Jan 7, 2025 · fa29674 · fa29674
2 parents cd5b418 + 5ab8408
commit fa29674
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/force_field_models/inference/inference.py b/force_field_models/inference/inference.py
@@ -66,6 +66,7 @@ def predict_energies(model, data_loader):
         for batch in tqdm(data_loader):
             batch = batch.to(DEVICE)
             output = model(batch, True)
+            output = output / 627.5094740631
 
             for atom_idx, mol_idx in enumerate(batch.batch):
                 atom_id = batch.x[0][atom_idx].item()