diff --git a/deepmd_gnn/mace.py b/deepmd_gnn/mace.py index 95d9a67..3ea6802 100644 --- 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, }