110 method

app.py

@@ -76,6 +76,7 @@ for subset in subsets:
 
 def create_phase_diagram(
     elements,
+    energy_correction,
     plot_style,
     functional,
     finite_temp,
@@ -97,7 +98,7 @@ def create_phase_diagram(
 
     # entries_df = df.to_pandas()
 
-    entries_df = entries_df[~entries_df['immutable_id'].isna()]
+    entries_df = entries_df[~entries_df["immutable_id"].isna()]
 
     isubset = lambda x: set(x).issubset(element_list)
     isintersection = lambda x: len(set(x).intersection(element_list)) > 0
@@ -116,6 +117,16 @@ def create_phase_diagram(
     # entries_df = df.to_pandas()
 
     # Fetch all entries from the Materials Project database
+    def get_energy_correction(energy_correction, row):
+        if energy_correction == "Database specific, or MP2020":
+            return (
+                row["energy_corrected"] - row["energy"]
+                if not np.isnan(row["energy_corrected"])
+                else 0
+            )
+        elif energy_correction == "The 110 PBE Method":
+            return row["energy"] * 1.1
+
     entries = [
         ComputedStructureEntry(
             Structure(
@@ -125,11 +136,7 @@ def create_phase_diagram(
                 coords_are_cartesian=True,
             ),
             energy=row["energy"],
-            correction=(
-                row["energy_corrected"] - row["energy"]
-                if not np.isnan(row["energy_corrected"])
-                else 0
-            ),
+            correction=get_energy_correction(energy_correction, row),
             entry_id=row["immutable_id"],
             parameters={"run_type": row["functional"]},
         )
@@ -180,9 +187,10 @@ elements_input = gr.Textbox(
 # max_e_above_hull_slider = gr.Slider(
 #     minimum=0, maximum=1, value=0.1, label="Maximum Energy Above Hull (eV)"
 # )
-# color_scheme_dropdown = gr.Dropdown(
-#     choices=["Energy Above Hull", "Formation Energy"], label="Color Scheme"
-# )
+energy_correction_dropdown = gr.Dropdown(
+    choices=["Database specific, or MP2020", "The 110 PBE Method"],
+    label="Energy correction",
+)
 plot_style_dropdown = gr.Dropdown(choices=["2D", "3D"], label="Plot Style")
 functional_dropdown = gr.Dropdown(choices=["PBE", "PBESol", "SCAN"], label="Functional")
 finite_temp_toggle = gr.Checkbox(label="Enable Finite Temperature Estimation")
@@ -207,7 +215,7 @@ iface = gr.Interface(
     inputs=[
         elements_input,
         # max_e_above_hull_slider,
-        # color_scheme_dropdown,
+        energy_correction_dropdown,
         plot_style_dropdown,
         functional_dropdown,
         finite_temp_toggle,