Update app.py

app.py

@@ -9,7 +9,6 @@ from ase import units
 from ase.optimize import LBFGS
 from ase.md.verlet import VelocityVerlet
 from ase.md.velocitydistribution import MaxwellBoltzmannDistribution
-from ase.md import MDLogger
 from ase.io.trajectory import Trajectory
 
 import py3Dmol
@@ -138,6 +137,27 @@ def run_md(xyz_content, charge=0, spin_multiplicity=1, steps=100, temperature=30
 # -----------------------------
 # Gradio UI
 # -----------------------------
+examples = [
+    ["""2
+Hydrogen molecule
+H 0.0 0.0 0.0
+H 0.0 0.0 0.74""", 0, 1],
+    
+    ["""3
+Water molecule
+O 0.0000 0.0000 0.0000
+H 0.7571 0.0000 0.5864
+H -0.7571 0.0000 0.5864""", 0, 1],
+    
+    ["""5
+Methane
+C 0.0000 0.0000 0.0000
+H 1.0890 0.0000 0.0000
+H -0.3630 1.0267 0.0000
+H -0.3630 -0.5133 0.8887
+H -0.3630 -0.5133 -0.8887""", 0, 1]
+]
+
 with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol + MD Demo") as demo:
     gr.Markdown("# OrbMol Demo with Molecular Dynamics")
 
@@ -153,6 +173,11 @@ with gr.Blocks(theme=gr.themes.Ocean(), title="OrbMol + MD Demo") as demo:
             inputs=[xyz_input, charge_input, spin_input],
             outputs=[results_output, status_output],
         )
+        gr.Examples(
+            examples=examples,
+            inputs=[xyz_input, charge_input, spin_input],
+            label="Try these examples"
+        )
 
     with gr.Tab("Molecular Dynamics"):
         xyz_input_md = gr.Textbox(label="XYZ Coordinates", lines=12)