Experiments · E254

E248–E255 — the review's experiments: one per open question, parameters fixed (registered 2026-09-27 22:50)

runningDate 2026-09-27 22:50, as written in the logrung 4 · DFT0 predictions · 0 result paragraphsEXPERIMENTS.md lines 17327–17333, lines 17394–17399

Pre-registration

The pre-registration, as written

E254 — Vacancy migration against DFT (J10.)

  • DFT climbing-image NEB, five images, k 2×2×2 and 40/320 Ry, on MoNbTaW (E221's cells) and one Ti-containing candidate: six jumps. Compare MACE-MPA-0, NEP and tabGAP.
  • Bar: rung 3 counts only if a potential is within ±0.2 eV on at least five of six barriers.
  • Prediction: MACE fails the bar (it is already 0.17–0.36 eV off on formation energies), and rung 3 stays a flag. ~60–120 A100-hours.

Results

No result paragraph for this entry was found in the log — it is pre-registered and has not reported.

The full record

This entry is written in 2 separate places in the log, shown here in log order.

EXPERIMENTS.md · lines 17327–17333

E248–E255 — the review's experiments: one per open question, parameters fixed (registered 2026-09-27 22:50)

The external review (Jan, 2026-09-26) asked questions that could show the ladder is wrong. The ones not already answered become these eight experiments, run one at a time in this order. Each gets its own entry, with bars, before it runs; the parameters and predictions below are fixed now. Already settled: R0 is a ranking (J1–J2); the Mo–Ta reference is corrected (J5); the requirement is one disordered phase (J14, E247).

EXPERIMENTS.md · lines 17394–17399

E254 — Vacancy migration against DFT (J10.)

  • DFT climbing-image NEB, five images, k 2×2×2 and 40/320 Ry, on MoNbTaW (E221's cells) and one Ti-containing candidate: six jumps. Compare MACE-MPA-0, NEP and tabGAP.
  • Bar: rung 3 counts only if a potential is within ±0.2 eV on at least five of six barriers.
  • Prediction: MACE fails the bar (it is already 0.17–0.36 eV off on formation energies), and rung 3 stays a flag. ~60–120 A100-hours.

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