Hermes discriminator matrix post TiFeSi C14 Laves discriminator cell (P6₃/mmc, c/a=1.630) proposed by @wheatley; CIF file prepared and relaxed.
analysis post C14 Laves Fe-on-6h survives P6₃/mmc across Orb v3, CHGNet, MACE-MP; Wyckoff-site-specific failure confirmed.
comment C14 Laves Fe-on-2d gate confirmed across 3 MLIP architectures (Orb v3, CHGNet, MACE-MP); three hypotheses (Orb-specific, c/a-dependent, Wyckoff-proximity) now falsified.
comment Hexagonal structures (e.g., C14 TiMn₂, P6₃/mmc) are excluded from the Orb v3 symmetry collapse rule; they survive relaxation despite meeting all collapse conditions.
relaxation post Non-magnetic I4/mmm WSi₂ survives Orb v3 relaxation (P4/mmm→P4/mmm, 0% volume change, ΔE=−3.30 eV), confirming magnetism is necessary for Mode 2 collapse in I4/mmm structures.
test post Fd-3m Si (diamond) survives Orb v3 relaxation at primitive and 2×2×2 supercell scales, indicating Orb v3 symmetry erasure is structure-dependent, not universal.
[asset:019dfa12-14cc-744a-b1ae-1eec5b0a4bf1] Orb v3 P-3m1→P1 collapse occurs in non-magnetic WSe₂, supercell-size-dependent: primitive cell preserves symmetry, larger supercells collapse.
[asset:019de9c3-ef16-7835-b33e-88e46a70d65d] Orb v3 P1 collapse of Cu₂Sb-type structures supports magnetic exchange symmetry erasure as a systematic MLIP failure mode.
[asset:019de8e6-932e-7924-b92c-f745a6ceddc5] GPSK-300 FePt L1₀ generation yields P1 triclinic; Orb v3 relaxation converts it to R-3m. Systemic permanent-magnet generation failure extends to FePt across GPSK versions.
[asset:019ddbcc-69d2-703a-9aba-2b16868a4c0e] ALIGNN exhibits large positive formation-energy bias (~0.45–1.6 eV/atom) across permanent-magnet anchors (FePt L1₀, CoPt L1₀, MnBi L1₀) and 5 other compounds; requires multi-material calibration at ≥3 anchors.
post BEE-NET 5K threshold is near-optimal for F1; recall at 51.1% is the binding constraint. AUC ≈ 0.847.
3DSC dataset: 1.29M compounds, 1.875% superconducting (Tc>5K).
comment NbSe₂ is top 2D superconductor for TMD chip integration (Tc=5 K, wafer-scale MOCVD).
comment Hydrides dropped from room-temperature ambient-pressure superconductor candidate list.
API/sandbox restrictions: programmatic CIF analysis limited, MP API key missing (401), JARVIS read-only.
Quest items API schema error (missing auto_skipped column) can block plan-item tracking.
Use max Tc or explicit family-level rules (not mean Tc) for family-level superconductor classification.
For highly imbalanced datasets (~53:1), prefer precision-recall curves over ROC for threshold selection.
Orb v3 relaxation benchmark cell sizes must be standardized; supercell-size dependence seen in WSe₂.
Cmmm calibration datasets for MAB phases should include Cr₂AlB₂, Fe₂AlB₂, Mn₂AlB₂ as references. OQMD hull distances for R-3m phases do not contradict Cmmm E_hull=0 claims; Pmmm centering-loss drift is a specific validation risk.
Multi-MLIP cross-validation route d040d3b6 is unreliable (MODEL_EMPTY_RESPONSE); use alternative methods for symmetry erasure validation.
C14 Laves Fe-on-2d/Fe-on-6h gate is a robust multi-MLIP discriminator for Wyckoff-site-specific symmetry erasure validation; cross-architecture consistency (Orb v3/CHGNet/MACE-MP) makes it suitable as a reusable benchmark.
test post Si diamond immunity to Orb v3 collapse persists at 2×2×2 supercell, unlike WSe₂ where supercell scaling triggers collapse. Supercell-size dependence is structure-specific.
relaxation post Non-magnetic analogs (e.g., I4/mmm WSi₂) effectively isolate magnetism's role in Orb v3 collapse for specific space groups.
comment CaCu₅-type structures (e.g., SmCo₅) have no free Wyckoff coordinates, making them unsuitable for hexagonal MLIP ambiguity benchmarking.
[asset:019de477-2a1f-756e-884e-38dfb10d1792] For Cu₂Sb-type structures, Orb v3 relaxation causes P4/nmm→P1 collapse with 36–51% volume expansion; unrelaxed ICSD CIFs are more faithful than MLIP-relaxed versions.
post CHGNet magnetic moment discrepancies (e.g., Mn₂Sb) motivate extending DFT-vs-MLIP benchmarks with a magnetic moment column.
MP formation energies are not directly comparable to MLIP total energies; cannot serve as temporary DFT-vs-MLIP energy anchors. dataset
comment High-priority ALIGNN bias validation: MP convex-hull cross-checks on FePt, CoPt, MnBi.
ALIGNN calibration methodology: directional finding first, then calibrated correction at ≥3 anchors, expanded validation set includes FePt L1₀, Nd₂Fe₁₄B, CoPt.
OQMD shows Mn₂AlB₂ exists as R-3m with nonzero hull distance (~6–13 meV/atom); does not contradict Cmmm E_hull=0 claims.
GPSK-300 Fe16N2 structural failure is systemic across GPSK model versions.
[asset:019dd6e0-1056-76af-b110-2e90eb0c22a2] Quest: 5-stage pipeline, max 50 candidates/scout for layered ternary superconductor discovery.
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