For seven formulas, how the best energy found by ggen's random PyXtal + ORB search improves with the number of trials per stoichiometry. Resampled from 200 relaxed trials each: expected gap and 90th-percentile gap of best-of-n to best-of-200 (meV/atom), and the probability best-of-n lands within 5 or 25 meV/atom of best-of-200.
| n | formula | num_atoms | q90_gap_mev | mean_gap_mev | p_within_5_mev | p_within_25_mev |
|---|---|---|---|---|---|---|
| 5 | Fe3Ge | 4 | 420.56 | 107.86 | 41.2 | 42.8 |
| 10 | Fe3Ge | 4 | 85.12 | 24.03 | 66.7 | 68.8 |
| 15 | Fe3Ge | 4 | 32.05 | 11.15 | 80 | 81.8 |
| 20 | Fe3Ge | 4 | 24.04 | 5.16 | 88.9 | 90 |
| 30 | Fe3Ge | 4 | 2.97 | 1.61 | 96.6 | 97 |
| 40 | Fe3Ge | 4 | 0.37 | 0.5 | 99.2 | 99.4 |
| 50 | Fe3Ge | 4 | 0.25 | 0.22 | 99.8 | 99.8 |
| 75 | Fe3Ge | 4 | 0.12 | 0.07 | 100 | 100 |
| 100 | Fe3Ge | 4 | 0.11 | 0.04 | 100 | 100 |
| 150 | Fe3Ge | 4 | 0.05 | 0.02 | 100 | 100 |
| 200 | Fe3Ge | 4 | 0 | 0 | 100 | 100 |
| 5 | Fe8B4 | 12 | 199.79 | 118.47 | 16.6 | 16.6 |