add default structure

app.py

@@ -12,8 +12,11 @@ from pathlib import Path
 
 import gradio as gr
 
-from simulation_scripts import (run_md_simulation, run_relaxation_simulation,
-                                validate_ase_atoms_and_login)
+from simulation_scripts import (
+    run_md_simulation,
+    run_relaxation_simulation,
+    validate_ase_atoms_and_login,
+)
 
 DEFAULT_MOLECULAR_REPRESENTATIONS = [
     {
@@ -49,6 +52,7 @@ def main():
         label="ASE-compatible structure",
         file_types=[".cif", ".pdb", ".xyz", ".traj", "INCAR", "POSCAR"],
         height=150,
+        value="./examples/metal_cplx.pdb",
     )
     output_traj = gr.File(
         label="Simulation Trajectory (ASE traj file)",