Every trial from the 2026-10-08 search-convergence study: seven formulas, 200 random PyXtal candidates each proposed exactly as ggen explore proposes them (4 seeds, 5 space groups per seed), all relaxed with ORB v3 conservative via torch-sim (FIRE, 400 steps, fmax 0.01 eV/Å, A10G). Per trial: final energy and gap to the best of its formula (meV/atom), proposed and final space group, basin id from pymatgen StructureMatcher and how many trials landed in that basin, volume per atom, convergence flag, and the energy after 20, 50 and 100 relaxation steps from the same starting cell.
| seed | basin | trial | formula | gap_mev | sg_final | converged |
|---|---|---|---|---|---|---|
| 1000 | 0 | 1 | Fe3Ge | 1015.59 | Pmmm | true |
| 1000 | 102 | 2 | Fe3Ge | 113.04 | P2/m | true |
| 1000 | 2 | 3 | Fe3Ge | 2552.27 | Pmmm | true |
| 1000 | 3 | 4 | Fe3Ge | 2597.61 | Pmmm | true |
| 1000 | 102 | 5 | Fe3Ge | 113.19 | P2/m | true |
| 1000 | 102 | 6 | Fe3Ge | 113.06 | P2/m | true |
| 1000 | 6 | 7 | Fe3Ge | 763.29 | Pmmm | true |
| 1000 | 7 | 8 | Fe3Ge | 1149.05 | Pmmm | true |
| 1000 | 102 | 9 | Fe3Ge | 113.01 | P2/m | true |
| 1000 | 13 | 10 | Fe3Ge | 85.15 | P4/mmm | true |
| 1000 | 10 | 11 | Fe3Ge | 826.86 | P4/mmm | true |
| 1000 | 11 | 12 | Fe3Ge | 1317.96 | P4/mmm | true |