Spaces:
Running
Running
add fingerpint and better rounding
Browse files
app.py
CHANGED
@@ -48,6 +48,7 @@ for subset in subsets:
|
|
48 |
"chemical_formula_reduced",
|
49 |
"chemical_formula_descriptive",
|
50 |
"total_magnetization",
|
|
|
51 |
],
|
52 |
)
|
53 |
datasets.append(dataset["train"])
|
@@ -420,16 +421,17 @@ def display_material(active_cell, selected_rows):
|
|
420 |
row["energy"] / len(row["species_at_sites"]), 3
|
421 |
),
|
422 |
# "Band Gap (eV)": row["band_gap_direct"] or row["band_gap_indirect"], #future release
|
423 |
-
"Total Magnetization (μB)": row["total_magnetization"],
|
424 |
"Density (g/cm^3)": round(structure.density, 3),
|
425 |
-
"Fermi energy level (eV)": row["dos_ef"],
|
426 |
"Crystal system": sga.get_crystal_system(),
|
427 |
"International Spacegroup": sga.get_symmetry_dataset().international,
|
428 |
"Magnetic moments (μB/f.u.)": np.round(row["magnetic_moments"], 3),
|
429 |
-
"Stress tensor (kB)": row["stress_tensor"],
|
430 |
"Forces on atoms (eV/A)": np.round(row["forces"], 3),
|
431 |
# "Bader charges (e-)": np.round(row["charges"], 3), # future release
|
432 |
"DFT Functional": row["functional"],
|
|
|
433 |
}
|
434 |
|
435 |
# Format properties as an HTML table
|
|
|
48 |
"chemical_formula_reduced",
|
49 |
"chemical_formula_descriptive",
|
50 |
"total_magnetization",
|
51 |
+
"entalpic_fingerprint"
|
52 |
],
|
53 |
)
|
54 |
datasets.append(dataset["train"])
|
|
|
421 |
row["energy"] / len(row["species_at_sites"]), 3
|
422 |
),
|
423 |
# "Band Gap (eV)": row["band_gap_direct"] or row["band_gap_indirect"], #future release
|
424 |
+
"Total Magnetization (μB)": round(row["total_magnetization"], 3) if row['total_magnetization'] is not None else None,
|
425 |
"Density (g/cm^3)": round(structure.density, 3),
|
426 |
+
"Fermi energy level (eV)": round(row["dos_ef"],3) if row['dos_ef'] is not None else None,
|
427 |
"Crystal system": sga.get_crystal_system(),
|
428 |
"International Spacegroup": sga.get_symmetry_dataset().international,
|
429 |
"Magnetic moments (μB/f.u.)": np.round(row["magnetic_moments"], 3),
|
430 |
+
"Stress tensor (kB)": np.round(row["stress_tensor"], 3),
|
431 |
"Forces on atoms (eV/A)": np.round(row["forces"], 3),
|
432 |
# "Bader charges (e-)": np.round(row["charges"], 3), # future release
|
433 |
"DFT Functional": row["functional"],
|
434 |
+
"Entalpic fingerprint": row['entalpic_fingerprint'],
|
435 |
}
|
436 |
|
437 |
# Format properties as an HTML table
|