fix metcalf dataset energies and reupload

valence-labs · May 30, 2024 · 34f36b0 · 34f36b0
1 parent 0c3f54a
commit 34f36b0
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/openqdc/datasets/interaction/metcalf.py b/openqdc/datasets/interaction/metcalf.py
@@ -52,7 +52,7 @@ def content_to_xyz(content, subset):
         num_atoms = np.array([int(content.split("\n")[0])])
         tmp = content.split("\n")[1].split(",")
         name = tmp[0]
-        e = tmp[1:-1]
+        e = np.array(list(map(float, tmp[1:-1]))).astype(np.float32)
     except Exception as e:
         logger.warning(f"Encountered exception in {content} : {e}")
         return None