fix: fix atomic numbers in MACE (although it's useless) (#37)

deepmodeling · Nov 23, 2024 · 41a6866 · 41a6866
1 parent 0d51c62
commit 41a6866
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/deepmd_gnn/mace.py b/deepmd_gnn/mace.py
@@ -177,8 +177,8 @@
 ]
 
 PeriodicTable = {
-    **{ee: ii for ii, ee in enumerate(ELEMENTS)},
-    **{f"m{ee}": ii for ii, ee in enumerate(ELEMENTS)},
+    **{ee: ii + 1 for ii, ee in enumerate(ELEMENTS)},
+    **{f"m{ee}": ii + 1 for ii, ee in enumerate(ELEMENTS)},
     "HW": 1,
     "OW": 8,
 }