From ce1f29c925a4dfd1ca6e12f420b5854152406a11 Mon Sep 17 00:00:00 2001
From: BowenD-UCB <84425382+BowenD-UCB@users.noreply.github.com>
Date: Mon, 9 Sep 2024 16:44:38 -0700
Subject: [PATCH] fixed bug in dataset query

---
 examples/QueryMPtrj.md | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/examples/QueryMPtrj.md b/examples/QueryMPtrj.md
index 43532a9..2cc2468 100644
--- a/examples/QueryMPtrj.md
+++ b/examples/QueryMPtrj.md
@@ -210,9 +210,8 @@ class UniquenessCheck:
             self.uniq_struct_list.append((energy, struct))
             return True
 
-        n_atom = struct.composition.num_atoms
         min_e_diff = min(
-            [abs(energy - tmp[0]) / n_atom for tmp in self.uniq_struct_list]
+            [abs(energy - tmp[0]) for tmp in self.uniq_struct_list]
         )
 
         if min_e_diff > self.energy_threshold: