From ceea2171fa786af9c0d83dad7644cc147b67f6bc Mon Sep 17 00:00:00 2001
From: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Date: Sat, 23 Nov 2024 00:01:21 -0500
Subject: [PATCH] fix: fix atomic numbers in MACE (although it's useless)

---
 deepmd_gnn/mace.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

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,
 }