correct concatenation of atom feature in different layers

JiQi535 · Jan 27, 2024 · 0ee886f · 0ee886f
1 parent a73ef6b
commit 0ee886f
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/maml/describers/_m3gnet.py b/maml/describers/_m3gnet.py
@@ -141,4 +141,4 @@ def transform_one(self, structure: Structure | Molecule):
         atom_fea_dict = {k: v for k, v in atom_fea.items() if k in self.output_layers}
         if self.return_type == dict:
             return atom_fea_dict
-        return pd.DataFrame(np.concatenate(list(atom_fea_dict.values())))
+        return pd.DataFrame(np.concatenate(list(atom_fea_dict.values()), axis=1))