"""Example: Visualize dataset distributions. Requires: matplotlib, numpy """ import json, numpy as np from collections import Counter with open("dataset/entries_final_v3.json") as f: entries = json.load(f) # FE histogram fe_vals = np.array([e.get("formation_energy_per_atom", 0) for e in entries if e.get("formation_energy_per_atom") is not None]) print("FE Distribution (eV/atom):") fe_range = (-5, 3) bins = np.linspace(fe_range[0], fe_range[1], 40) hist, edges = np.histogram(fe_vals, bins=bins) max_bar = max(hist) for i in range(len(hist)): if hist[i] < max_bar * 0.01: continue bar_len = int(60 * hist[i] / max_bar) print(f" {edges[i]:+5.2f}: {'█' * bar_len} ({hist[i]:,})") # BG histogram bg_vals = np.array([e.get("band_gap", 0) for e in entries if e.get("band_gap") is not None]) bg_nonzero = bg_vals[bg_vals > 0.01] print(f"\nBand Gap Distribution:") print(f" Zero gap (metals): {np.sum(bg_vals <= 0.01):,} " f"({100*np.sum(bg_vals <= 0.01)/len(bg_vals):.0f}%)") print(f" Non-zero mean: {np.mean(bg_nonzero):.3f} eV") print(f" Non-zero median: {np.median(bg_nonzero):.3f} eV") print(f" Max: {np.max(bg_vals):.2f} eV") # Tier pie tiers = Counter(e.get("tier", "unknown") for e in entries) print(f"\nTier Distribution:") for tier, count in tiers.most_common(): print(f" {tier:12s}: {count:>7,} ({100*count/len(entries):.1f}%)")