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Browse files
app.py
CHANGED
@@ -117,14 +117,17 @@ 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" 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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# 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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+
print('applying MP corrections')
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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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+
print('applying PBE110 corrections')
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return row["energy"] * 1.1-row['energy']
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elif map_functional[functional] != 'pbe':
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+
print('not applying any corrections')
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return 0
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entries = [
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