Crystal Structure Added

app.py

@@ -1,7 +1,6 @@
 import streamlit as st
 from chemical_utils import get_chemical_name, visualize_molecule
 from materials_utils import get_mpid, get_data_from_mpid, get_structure_description
-from visualization_utils import display_data_table
 import pubchempy as pcp
 
 st.title("Materials and Chemical Data Retrieval")
@@ -26,16 +25,20 @@ elif st.session_state["step"] == 2:
     st.header("Step 2: Select MP ID")
     chemical = st.session_state["chemical"]
     mpid_dict = st.session_state["mpid_dict"]
-    mpid = st.selectbox("Select an MP ID:", list(mpid_dict.keys()))
+
+    # Create a display list with both mpid and crystal_system
+    display_list = [f"{mpid} (Crystal System: {info[1].value})" for mpid, info in mpid_dict.items()]
+    selected_display = st.selectbox("Select an MP ID:", display_list)
+
+    # Extract the selected mpid
+    selected_mpid = selected_display.split(" ")[0]
+
     if st.button("Get Data"):
-        st.write(f"Material ID: {mpid}")
-        data_dict = get_data_from_mpid(mpid)
+        st.write(f"Material ID: {selected_mpid}")
+        data_dict = get_data_from_mpid(selected_mpid)
         if data_dict:
-            # available_fields = list(data_dict.keys())
-            # selected_fields = st.multiselect("Select fields to display:", available_fields, default=available_fields)
-            # display_data_table(data_dict, selected_fields)
             st.write("Structure Description:")
-            description = get_structure_description(mpid)
+            description = get_structure_description(selected_mpid)
             st.write(description)
         else:
             st.write("No data found for this material ID.")

materials_utils.py

@@ -8,18 +8,16 @@ load_dotenv()
 
 api_key = os.getenv("api_key")
 
-
 def get_mpid(formula):
     try:
         with MPRester(api_key) as mpr:
-            docs = mpr.materials.summary.search(formula=[formula], fields=["material_id", "formula_pretty"])
-            mpid_formula_dict = {doc.material_id: doc.formula_pretty for doc in docs}
-        return mpid_formula_dict
+            docs = mpr.materials.summary.search(formula=[formula], fields=["material_id", "formula_pretty", "symmetry"])
+            mpid_dict = {doc.material_id: (doc.formula_pretty, doc.symmetry.crystal_system) for doc in docs}
+        return mpid_dict
     except Exception as e:
         st.write(f"Error finding MP data for formula {formula}: {e}")
         return None
 
-
 def extract_data(doc, field_list):
     extracted_data = {}
     for field in field_list:
@@ -28,7 +26,6 @@ def extract_data(doc, field_list):
             extracted_data[field] = value
     return extracted_data
 
-
 field_list = [
     'builder_meta', 'nsites', 'elements', 'nelements', 'composition',
     'composition_reduced', 'formula_pretty', 'formula_anonymous', 'chemsys',
@@ -50,7 +47,6 @@ field_list = [
     'theoretical', 'database_IDs'
 ]
 
-
 def get_data_from_mpid(mpid):
     with MPRester(api_key) as mpr:
         docs = mpr.materials.summary.search(material_ids=[mpid])
@@ -60,7 +56,6 @@ def get_data_from_mpid(mpid):
     else:
         return None
 
-
 def get_structure_description(mpid):
     with MPRester(api_key) as mpr:
         structure = mpr.get_structure_by_material_id(mpid)