Spaces:
Running
on
CPU Upgrade
Running
on
CPU Upgrade
fix to energy corrections
Browse files
app.py
CHANGED
@@ -72,8 +72,8 @@ for subset, df in elements_df.items():
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map_functional = {
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"PBE": "compatible_pbe",
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-
"PBESol": "compatible_pbesol",
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-
"SCAN": "compatible_scan",
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}
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@@ -116,14 +116,16 @@ def create_phase_diagram(
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# Fetch all entries from the Materials Project database
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def get_energy_correction(energy_correction, row):
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-
if energy_correction == "Database specific, or MP2020":
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return (
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row["energy_corrected"] - row["energy"]
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if not np.isnan(row["energy_corrected"])
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else 0
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)
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-
elif energy_correction == "The 110 PBE Method":
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-
return row["energy"] * 1.1
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entries = [
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ComputedStructureEntry(
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@@ -194,7 +196,7 @@ energy_correction_dropdown = gr.Dropdown(
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label="Energy correction",
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)
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plot_style_dropdown = gr.Dropdown(choices=["2D", "3D"], label="Plot Style")
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-
functional_dropdown = gr.Dropdown(choices=["PBE", "PBESol", "SCAN"], label="Functional")
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finite_temp_toggle = gr.Checkbox(label="Enable Finite Temperature Estimation")
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warning_message = "⚠️ This application uses energy correction schemes directly"
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map_functional = {
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"PBE": "compatible_pbe",
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+
"PBESol (No correction scheme)": "compatible_pbesol",
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"SCAN (No correction scheme)": "compatible_scan",
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}
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# Fetch all entries from the Materials Project database
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def get_energy_correction(energy_correction, row):
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+
if energy_correction == "Database specific, or MP2020" and map_functional[functional] == 'pbe':
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return (
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row["energy_corrected"] - row["energy"]
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if not np.isnan(row["energy_corrected"])
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else 0
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)
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+
elif energy_correction == "The 110 PBE Method" and map_functional[functional] == 'pbe':
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return row["energy"] * 1.1-row['energy']
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elif map_functional[functional] != 'pbe':
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return 0
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entries = [
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ComputedStructureEntry(
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label="Energy correction",
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)
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plot_style_dropdown = gr.Dropdown(choices=["2D", "3D"], label="Plot Style")
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+
functional_dropdown = gr.Dropdown(choices=["PBE", "PBESol (No correction scheme)", "SCAN (No correction scheme)"], label="Functional")
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finite_temp_toggle = gr.Checkbox(label="Enable Finite Temperature Estimation")
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warning_message = "⚠️ This application uses energy correction schemes directly"
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