everything seems to work committing until I have more GPU credits

app.py

@@ -215,7 +215,7 @@ def create_interface():
                 # Molecule selection controls
                 molecule_choice = gr.Dropdown(
                     choices=list(molecules.keys()),
-                    value=list(molecules.keys())[0],
+                    value=None,  # Start with no selection
                     label="Select Molecule",
                     interactive=True,
                     allow_custom_value=False
@@ -236,11 +236,11 @@ def create_interface():
                 # Molecule parameters display
                 params_display = gr.HTML(
                     label="Molecule Parameters",
-                    value=format_molecule_params(default_molecule)
+                    value="<div>Select a molecule to view its parameters</div>"
                 )
             
             with gr.Column(scale=1):
-                # 3D Molecule Viewer
+                # 3D Molecule Viewer (starts empty)
                 molecule_viz = MolGallery3D(
                     columns=1,
                     height=400,  # Reduced height to match other elements

molecules.json

@@ -50,7 +50,7 @@
     },
     "CH4": {
         "name": "Methane",
-        "enabled": 1,
+        "enabled": 0,
         "formula": "CH₄",
         "smiles": "C",
         "basis": "sto-3g",

visualization.py

@@ -147,6 +147,7 @@ def create_molecule_viewer(molecule_id: str, scale_factor: float) -> MolGallery3
     Create a 3D visualization of the molecule using MolGallery3D and RDKit.
     For better visualization, hydrogen atoms are replaced with nitrogen atoms in the display only.
     The actual quantum calculations still use the real molecule structure.
+    Atoms are displayed as spheres with explicit bonds between them.
     
     Args:
         molecule_id: Molecule identifier (e.g., "H2")
@@ -294,7 +295,12 @@ def create_molecule_viewer(molecule_id: str, scale_factor: float) -> MolGallery3
             # Final sanitization check
             Chem.SanitizeMol(mol)
             
-            return [mol]  # Return the molecule as a list as expected by MolGallery3D
+            # Set RDKit display properties for ball-and-stick appearance
+            for atom in mol.GetAtoms():
+                atom.SetProp('molAtomMapNumber', str(atom.GetIdx()))  # This helps with atom visibility
+            
+            # Return the molecule as a list as expected by MolGallery3D
+            return [mol]
             
         except Exception as e:
             logger.error(f"Failed to generate 3D coordinates: {e}", exc_info=True)