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Runtime error
Runtime error
add fingerpint and better rounding
Browse files
app.py
CHANGED
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@@ -48,6 +48,7 @@ for subset in subsets:
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"chemical_formula_reduced",
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"chemical_formula_descriptive",
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"total_magnetization",
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],
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)
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datasets.append(dataset["train"])
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@@ -420,16 +421,17 @@ def display_material(active_cell, selected_rows):
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row["energy"] / len(row["species_at_sites"]), 3
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),
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# "Band Gap (eV)": row["band_gap_direct"] or row["band_gap_indirect"], #future release
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-
"Total Magnetization (μB)": row["total_magnetization"],
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"Density (g/cm^3)": round(structure.density, 3),
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"Fermi energy level (eV)": row["dos_ef"],
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"Crystal system": sga.get_crystal_system(),
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"International Spacegroup": sga.get_symmetry_dataset().international,
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"Magnetic moments (μB/f.u.)": np.round(row["magnetic_moments"], 3),
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-
"Stress tensor (kB)": row["stress_tensor"],
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"Forces on atoms (eV/A)": np.round(row["forces"], 3),
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# "Bader charges (e-)": np.round(row["charges"], 3), # future release
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"DFT Functional": row["functional"],
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}
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# Format properties as an HTML table
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"chemical_formula_reduced",
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"chemical_formula_descriptive",
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"total_magnetization",
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+
"entalpic_fingerprint"
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],
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)
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datasets.append(dataset["train"])
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row["energy"] / len(row["species_at_sites"]), 3
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),
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# "Band Gap (eV)": row["band_gap_direct"] or row["band_gap_indirect"], #future release
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+
"Total Magnetization (μB)": round(row["total_magnetization"], 3) if row['total_magnetization'] is not None else None,
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"Density (g/cm^3)": round(structure.density, 3),
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"Fermi energy level (eV)": round(row["dos_ef"],3) if row['dos_ef'] is not None else None,
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"Crystal system": sga.get_crystal_system(),
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"International Spacegroup": sga.get_symmetry_dataset().international,
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"Magnetic moments (μB/f.u.)": np.round(row["magnetic_moments"], 3),
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"Stress tensor (kB)": np.round(row["stress_tensor"], 3),
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"Forces on atoms (eV/A)": np.round(row["forces"], 3),
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# "Bader charges (e-)": np.round(row["charges"], 3), # future release
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"DFT Functional": row["functional"],
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"Entalpic fingerprint": row['entalpic_fingerprint'],
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}
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# Format properties as an HTML table
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