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app.py

@@ -78,7 +78,9 @@ def calculate_phonon_dos(cif_string: str, progress=gr.Progress(track_tqdm=True))
         pot = get_model()
         relaxer = Relaxer(potential=pot)
         relax_result = relaxer.relax(atoms, fmax=RELAX_FMAX)
-        relaxed_atoms = relax_result["final_structure"]
+        # relax_result["final_structure"] is a pymatgen Structure, convert to ASE Atoms
+        relaxed_structure = relax_result["final_structure"]
+        relaxed_atoms = AseAtomsAdaptor.get_atoms(relaxed_structure)
 
         print(f"[Phonon] Relaxation complete.")