fix: Incorrect call to spglib fixed. Now shows correct international shorthand

Author: Linked-Liszt

src/ui/app/model_inference.py

@@ -12,6 +12,17 @@
 class XRDModelInference:
     """Handles loading and inference for the XRD analysis model"""
 
+    # Build a lookup table mapping space group number (1-230) to the
+    # corresponding Hall number.  spglib.get_spacegroup_type() is indexed
+    # by Hall number (1-530), NOT by space group number.  We pick the
+    # first (standard-setting) Hall number for each space group.
+    _sg_to_hall: Dict[int, int] = {}
+    for _hall in range(1, 531):
+        _sg_type = spglib.get_spacegroup_type(_hall)
+        _sg_num = _sg_type.number if hasattr(_sg_type, 'number') else _sg_type['number']
+        if _sg_num not in _sg_to_hall:
+            _sg_to_hall[_sg_num] = _hall
+    
     def __init__(self):
         self.model = None
         self.device = torch.device("cuda" if torch.cuda.is_available() else "cpu")
@@ -253,16 +264,23 @@ def _process_model_output(self, output) -> Dict:
         }
 
     def _get_space_group_symbol(self, sg_number: int) -> str:
-        """Get space group symbol from number using spglib"""
+        """Get space group symbol from number using spglib.
+
+        spglib.get_spacegroup_type() is indexed by *Hall number* (1-530),
+        not by space group number (1-230).  We use the precomputed
+        ``_sg_to_hall`` mapping to translate first.
+        """
         if sg_number < 1 or sg_number > 230:
             return f"SG{sg_number}"
 
         try:
-            # Get space group type information from spglib
-            sg_type = spglib.get_spacegroup_type(sg_number)
+            hall_number = self._sg_to_hall.get(sg_number)
+            if hall_number is None:
+                return f"SG{sg_number}"
+            sg_type = spglib.get_spacegroup_type(hall_number)
             if sg_type is not None:
-                # Use the international short symbol (Hermann-Mauguin notation)
-                return sg_type['international_short']
+                symbol = sg_type.international_short if hasattr(sg_type, 'international_short') else sg_type['international_short']
+                return symbol
             return f"SG{sg_number}"
         except Exception:
             return f"SG{sg_number}"