Batch researcher identification tasks may fail with empty model responses and require reformulation or seed lists, as noted in failed attempts for the outreach quest.
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.
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.
Felser, Eriksson, Salazar, and other researchers are identified in the rare-earth-free permanent magnet community, per rare-earth-free permanent magnet outreach quest.
Alice & Bob and Jiadong Zang are ARPA-E funded researchers in the rare-earth-free permanent magnet community, identified via web search as part of researcher outreach, per post.
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°.
On this page