fixing std calculation

mila-iqia · Apr 2, 2024 · 061b503 · 061b503
1 parent 428109c
commit 061b503
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/crystal_diffusion/analysis/dataset_analysis.py b/crystal_diffusion/analysis/dataset_analysis.py
@@ -46,7 +46,7 @@ def compute_metrics_for_a_run(run_path: str) -> Dict[str, pd.Series]:
 
     metrics['root_mean_square_displacement'] = square_displacement.apply(lambda row: np.sqrt(np.mean(row)))
 
-    metrics['std_displacement'] = np.sqrt(sum([np.var(df[x]) for x in ['x', 'y', 'z']]))
+    metrics['std_displacement'] = np.std(square_displacement.apply(np.sqrt))
 
     return metrics