msiron commited on
Commit
bcd0835
1 Parent(s): dd8e803

add fingerpint and better rounding

Browse files
Files changed (1) hide show
  1. app.py +5 -3
app.py CHANGED
@@ -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"])
@@ -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