rounding and unit fixes, changing DB and hiding not yet released fields, visualize magmoms

app.py

@@ -19,7 +19,7 @@ top_k = 500
 
 # Load only the train split of the dataset
 dataset = load_dataset(
-    "LeMaterial/leMat1",
+    "LeMaterial/leMat-Bulk",
     token=HF_TOKEN,
     split="train",
     columns=[
@@ -27,17 +27,17 @@ dataset = load_dataset(
         "species_at_sites",
         "cartesian_site_positions",
         "energy",
-        "energy_corrected",
+        # "energy_corrected", # not yet available in LeMat-Bulk
         "immutable_id",
         "elements",
         "functional",
         "stress_tensor",
         "magnetic_moments",
         "forces",
-        "band_gap_direct",
-        "band_gap_indirect",
+        # "band_gap_direct", #future release
+        # "band_gap_indirect", #future release
         "dos_ef",
-        "charges",
+        # "charges", #future release
         "functional",
         "chemical_formula_reduced",
         "chemical_formula_descriptive",
@@ -367,6 +367,8 @@ def display_material(active_cell, selected_rows):
         row["cartesian_site_positions"],
         coords_are_cartesian=True,
     )
+    if row['magnetic_moments']:
+        structure.add_site_property('magmom',row['magnetic_moments'])
 
     sga = SpacegroupAnalyzer(structure)
 
@@ -377,17 +379,17 @@ def display_material(active_cell, selected_rows):
     properties = {
         "Material ID": row["immutable_id"],
         "Formula": row["chemical_formula_descriptive"],
-        "Energy per atom (eV/atom)": row["energy"] / len(row["species_at_sites"]),
-        "Band Gap (eV)": row["band_gap_direct"] or row["band_gap_indirect"],
-        "Total Magnetization (μB/f.u.)": row["total_magnetization"],
-        "Density (g/cm^3)": structure.density,
+        "Energy per atom (eV/atom)": round(row["energy"] / len(row["species_at_sites"]), 3),
+        # "Band Gap (eV)": row["band_gap_direct"] or row["band_gap_indirect"], #future release
+        "Total Magnetization (μB)": row["total_magnetization"],
+        "Density (g/cm^3)": round(structure.density, 3),
         "Fermi energy level (eV)": row["dos_ef"],
         "Crystal system": sga.get_crystal_system(),
         "International Spacegroup": sga.get_symmetry_dataset().international,
-        "Magnetic moments (μB/f.u.)": row["magnetic_moments"],
-        # "Stress tensor (kB)": row["stress_tensor"], # not available in LeMat1
-        "Forces on atoms (eV/A)": row["forces"],
-        "Bader charges (e-)": row["charges"],
+        "Magnetic moments (μB/f.u.)": np.round(row["magnetic_moments"], 3),
+        "Stress tensor (kB)": row["stress_tensor"],
+        "Forces on atoms (eV/A)": np.round(row["forces"], 3),
+        # "Bader charges (e-)": np.round(row["charges"], 3), # future release
         "DFT Functional": row["functional"],
     }