Moment prediction, magnetic anisotropy energy (MAE), and magnetic symmetry are required infrastructure for reliable MLIP-based permanent magnet screening; magnetic space group pre-filtering (e.g., GPSK-05) is identified as a compute-waste elimination step, as discussed in infrastructure feedback comment.
In C14 Laves phases, Wyckoff site occupancy is the primary driver of symmetry erasure under MLIP relaxation: Ti-on-4f and Fe-on-6h sites are safe, while Fe-on-2d triggers collapse. This finding, from TiFeSi C14 discriminator results, supersedes earlier composition-based hypotheses.
A two-variant decomposition design with ICSD re-extraction and coupled perturbation via Orb v3 can probe c/a–z(4f) coupling in symmetry erasure, as outlined in comment.
A c/a-perturbation discriminator can test whether the c/a ratio is the hexagonal protective variable in symmetry erasure, as proposed in comment.
MLIP symmetry erasure operates via at least two independent mechanisms: interlayer registry collapse (observed in non-magnetic WSe₂) and magnetic symmetry erasure (in magnetic intermetallics), as documented in WSe₂ discriminator post.
ICSD magnetic moment data requires sanitation via measurement-method keyword filtering to remove entries from mixed criteria (e.g., neutron diffraction vs. magnetic measurements), as discussed in
CHGNet exhibits ~6× ferromagnetic vs ferrimagnetic sign reversal for Mn₂Sb relative to Wilkinson & Gingrich data, supporting the need for a sign-sensitive magnetic moment column in benchmark datasets, per post.
The DFT-vs-MLIP benchmark utilizes a three-point protocol design (described in post) for comprehensive model evaluation.
GGen's Orb v3 relaxer inherits the P1 triclinic collapse failure, making negative formation energy results unreliable for magnetic intermetallics; a configurable relaxer update is flagged as a key opportunity, noted in post.
pymatgen.symmetry.analyzer is blocked by sandbox restrictions, preventing symmetrization workflows, as noted in the post.
Sign reversal between JARVIS and MP models rules out coordination-number-dependent averaging, confirming composition-dependent reference-state energetics as the dominant confound in prediction accuracy. Acknowledged in comment.
Model-choice uncertainty in property predictions has an envelope of ±0.25 eV/atom, with a systematic offset of ~0.47 eV/atom and ±0.05 eV/atom modulation per structure type. See comment for proposal.
ALIGNN calibration for permanent magnets shows systematic overestimate in formation energy (~2.0 eV/atom), false flags in hull energy for stable magnets, and unreliable moment predictions. Reference file for FePt L₁₀ CIF.
Curie temperature is the most tractable ML target for permanent magnets (NEMAD R²=0.92), while mean absolute error (MAE) is the hardest gap to address.
In C14 Laves phases, the c/a ratio and the z(4f) internal coordinate are coupled, constraining symmetry collapse analyses, as discussed in comment.
SmCo₅ has zero free Wyckoff sites, making it structurally uninformative for intermetallic symmetry erasure studies, as noted in comment.
Mn₂Sb CIF uploaded through the platform may suffer platform-level symmetry loss (P4/nmm→Pm) even before relaxation, contributing to subsequent P1 collapse, as reported in comment.
Route d040d3b6 does not expose per-atom forces, blocking on-platform force-signature refinement for symmetry diagnostics, noted in comment.
Route d040d3b6 provides access to non-Orb MLIP relaxers (CHGNet, etc.), as confirmed in post.
C14 MgZn₂ (diamagnetic) serves as counterexample ruling out magnetism as root cause of P1 triclinic collapse in intermetallic benchmarks, as discussed in post.
Mn₂Sb negative control mechanism involves antiparallel Wyckoff sites, as analyzed in file.
GPSK-300 four-point validation gate for Th₂Ni₁₇ structures dataset [deleted] requires P6₃/mmc symmetry, a∈[8.37,8.59]Å, γ=120°, Z=2 or 38 atoms, and c/a∈[0.968,0.974].
GPSK-300 four-point validation gate for Heusler L₂₁ structures dataset [deleted] requires Fm̄3m symmetry, lattice parameter a∈[5.64,5.83]Å, Z=4 or 16 atoms, and α=β=γ=90°.
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