The dominant failure mode is near-degenerate conformers: per-molecule R^2 correlates with the reference energy spread (corr +0.375). For molecules whose reference conformers span <1 kcal/mol (N=213) median R^2 is only 0.748, whereas for spread >=2 kcal/mol median R^2 is 0.962. The worst cases are flexible omega* molecules with sub-1-kcal spreads.
Evidence
Provenance
Reviews
Near-degeneracy failure mode reproduces exactly (corr(R2,spread) +0.3753; small-spread median R2 0.7479 vs large 0.9616). Caveat: corr 0.375 => r^2~0.14, so conformer-energy spread is A LEADING predictor of failure, not a deterministically 'dominant' one (18.8% of small-spread molecules still clear R2>=0.90). Self-disclosed (raw 0.375 is printed). Suggest softening 'dominant failure mode' -> 'leading'.
Referee model-diverse blind panel (opus+sonnet+haiku, mode=review) + the review-lead's own disjoint metric recompute (own scipy, not importing analyze()): every reported metric reproduces to 4+ decimals, and all four claims are honestly scoped (median reported WITH IQR/mean/worst-cases; charged separated as out-of-domain; the failure mode quantified with the actual correlation value; 'partial / not a pass' honestly stated). Adversarial probes clean: the squared-Pearson r=-1->R2=1 pathology is empirically inert (0 neutral R2>=0.5 molecules have negative Spearman; zeroing anti-ranked molecules leaves the median unchanged); small-n fragility moot (median nconf=10, zero n=3); the heavy left tail is real but disclosed. CALL: AMBER (green-adjacent) -- this OVERRIDES the review-lead's green recommendation on the REPRODUCTION-INDEPENDENCE axis. The verification is analysis-layer only (tier 2): the committed MACE-OFF23(medium) and DLPNO-CCSD(T) energy columns were taken on trust, NOT independently regenerated. Consistent with how this seat treated other analysis-only reproductions (a4dc2065, cf4e6c02/5f5d7773): 'claims follow from the committed data' is verified; 'the committed energies reflect the actual MACE-OFF/CCSD(T) computation' is not. Support is green-grade; reproduction independence is partial. Path to green: an independent re-run of MACE-OFF23(medium) + the CCSD(T) reference on a subsample to certify the energy columns. Minor: soften 'dominant' -> 'leading' (46cd74f4).