add logic for catalysis demo

simulation_scripts.py

@@ -42,6 +42,24 @@ MAX_ATOMS = os.environ.get("MAX_ATOMS", 2000)
 INFERENCE_ENDPOINT_URL = os.environ["INFERENCE_ENDPOINT_URL"]
 
 
+def check_catalysis_example(atoms):
+    # Simple check for the catalysis tutorial structures (extremely simple C/O/H structures on Ni)
+    element_counts = {}
+    for symbol in atoms.get_chemical_symbols():
+        if symbol not in element_counts:
+            element_counts[symbol] = 0
+        element_counts[symbol] += 1
+
+    if (
+        set(element_counts.keys()).issubset(set(["Ni", "C", "O", "H"]))
+        and (element_counts.get("C", 0) <= 1)
+        and (element_counts.get("O", 0) <= 1)
+    ):
+        return True
+    else:
+        return False
+
+
 def validate_ase_atoms_and_login(
     structure_file: dict | str,
     login_button_value: str,
@@ -85,9 +103,17 @@ def validate_ase_atoms_and_login(
             gr.Button(interactive=False),
             f"Structure file contains {len(atoms)}, which is more than {MAX_ATOMS} atoms. Please use a smaller structure for this demo, or run this on a local machine!",
         )
-    elif (hash_file(structure_file) not in EXAMPLE_FILE_HASHES) and (
-        (oauth_token is None) or not validate_uma_access(oauth_token=oauth_token)
+    elif (
+        check_catalysis_example(atoms)
+        or (hash_file(structure_file) in EXAMPLE_FILE_HASHES)
+        or ((oauth_token is not None) or validate_uma_access(oauth_token=oauth_token))
     ):
+        return (
+            gr.Button(interactive=True),
+            gr.Button(interactive=True),
+            "",
+        )
+    else:
         return (
             gr.Button(interactive=False),
             gr.Button(interactive=False),
@@ -97,12 +123,6 @@ To use your own structures, you need access to the [gated UMA model repository](
 Note that uploaded structure will be stored by this demo to analyze model usage and identify domains where model accuracy can be improved. 
 """,
         )
-    else:
-        return (
-            gr.Button(interactive=True),
-            gr.Button(interactive=True),
-            "",
-        )
 
 
 def load_check_ase_atoms(structure_file):