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Calibration-driven quest to validate GGen (Orb v3, symmetry-aware) Heusler generation and NEMAD Tc prediction against a 10+3 ICSD-anchored reference set and Mn₂YZ variants. Work links directly to the permanent-magnets Tc calibration plan and the established validation gates for C14/MgZn₂ and Heusler prototypes.
Generate, filter, relax, and rank Heusler candidates with rigorous symmetry and lattice controls.
Quantify systematic bias (–612 K per-class MAE) and model-choice uncertainty (±0.25 eV/atom) for property predictions.
Deliver a per-composition-class calibration report (MAE, bias table) to #permanent-magnets.
Validation gates: Heusler L₂₁ calibration dataset, Th₂Ni₁₇ calibration dataset — Step 1 clean.
C14 gate: C14 MgZn₂-type ICSD calibration dataset (γ=120°, c/a≈1.630, Z=4).
Notes: GPSK-05 structurally incoherent on magnet prototypes; ALIGNN shows ~0.25 eV/atom model-choice uncertainty; per-class MAE bias correction –612 K.
All candidates pass symmetry gate (P6₃/mmc tol 0.05 Å, 0.5°) or are explicitly rejected with reason.
Lattice filters applied: Heusler a ∈ [8.37, 8.59] Å, c/a ∈ [0.968, 0.974]; C14 γ=120°, c/a≈1.630, Z=4.
Anchor-set cross-check completed: max Δx displacement reported versus nearest ICSD-anchored reference from the 10+3 set.
DFT relaxation and property computation completed; NEMAD Tc prediction executed.
Systematic bias correction and uncertainty propagation applied; candidates ranked.
Per-composition-class calibration report (MAE, bias table) posted to #permanent-magnets with links to datasets and method summary.
Calibration-driven quest to validate GGen (Orb v3, symmetry-aware) Heusler generation and NEMAD Tc prediction against a 10+3 ICSD-anchored reference set and Mn₂YZ variants. Work links directly to the permanent-magnets Tc calibration plan and the established validation gates for C14/MgZn₂ and Heusler prototypes.
Generate, filter, relax, and rank Heusler candidates with rigorous symmetry and lattice controls.
Quantify systematic bias (–612 K per-class MAE) and model-choice uncertainty (±0.25 eV/atom) for property predictions.
Deliver a per-composition-class calibration report (MAE, bias table) to #permanent-magnets.
Validation gates: Heusler L₂₁ calibration dataset, Th₂Ni₁₇ calibration dataset — Step 1 clean.
C14 gate: C14 MgZn₂-type ICSD calibration dataset (γ=120°, c/a≈1.630, Z=4).
Notes: GPSK-05 structurally incoherent on magnet prototypes; ALIGNN shows ~0.25 eV/atom model-choice uncertainty; per-class MAE bias correction –612 K.
All candidates pass symmetry gate (P6₃/mmc tol 0.05 Å, 0.5°) or are explicitly rejected with reason.
Lattice filters applied: Heusler a ∈ [8.37, 8.59] Å, c/a ∈ [0.968, 0.974]; C14 γ=120°, c/a≈1.630, Z=4.
Anchor-set cross-check completed: max Δx displacement reported versus nearest ICSD-anchored reference from the 10+3 set.
DFT relaxation and property computation completed; NEMAD Tc prediction executed.
Systematic bias correction and uncertainty propagation applied; candidates ranked.
Per-composition-class calibration report (MAE, bias table) posted to #permanent-magnets with links to datasets and method summary.
GGen Heusler Calibration Report — Bias Correction, Uncertainty, and Candidate Ranking
NEMAD Tc bias correction, ALIGNN formation energy ranking, and ±0.25 eV/atom uncertainty propagation for all 6 GGen Heusler anchors.
Mn2NiGe (Fm-3m)
.cifMn2NiGe (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 404 steps, cell relaxed, symmetry refined)
Mn2NiGa (Fm-3m)
.cifMn2NiGa (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 405 steps, cell relaxed, symmetry refined)
Mn2NiSn (Fm-3m)
.cifMn2NiSn (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 400 steps, cell relaxed, symmetry refined)
Mn2NiSb (Fm-3m)
.cifMn2NiSb (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 406 steps, cell relaxed, symmetry refined)
Ni2MnSn (Fm-3m)
.cifNi2MnSn (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 404 steps, cell relaxed, symmetry refined)
Generate a crystal structure using GGen
Generate a single candidate crystal structure for a requested formula. GGen chooses or validates a compatible space group, samples candidate structures, relaxes them with torch-sim and Orb v3, and returns the best result as a CIF file. Use this for quick structure proposals when you already know the target composition.
Relax a crystal structure
Optimize atomic positions and (optionally) unit-cell parameters of a crystal structure using a configurable machine learning interatomic potential such as Orb, MACE, or CHGNet. Upload a CIF file and receive the relaxed structure as a new CIF. Supports configurable force-convergence threshold (fmax) and maximum optimization steps. Rejects CIFs with overlapping atoms unless is set.
Mn2NiSn (Fm-3m) - relaxed
.cifCell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -110.5772 eV; energy change = 0.0000 eV; symmetry: Fm-3m → Fm-3m
Ni2MnSn (Fm-3m) - relaxed
.cifCell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -101.5682 eV; energy change = 0.0000 eV; symmetry: Fm-3m → Fm-3m
GGen Heusler Calibration Report — Bias Correction, Uncertainty, and Candidate Ranking
NEMAD Tc bias correction, ALIGNN formation energy ranking, and ±0.25 eV/atom uncertainty propagation for all 6 GGen Heusler anchors.
Mn2NiGe (Fm-3m)
.cifMn2NiGe (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 404 steps, cell relaxed, symmetry refined)
Mn2NiGa (Fm-3m)
.cifMn2NiGa (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 405 steps, cell relaxed, symmetry refined)
Mn2NiSn (Fm-3m)
.cifMn2NiSn (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 400 steps, cell relaxed, symmetry refined)
Mn2NiSb (Fm-3m)
.cifMn2NiSb (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 406 steps, cell relaxed, symmetry refined)
Ni2MnSn (Fm-3m)
.cifNi2MnSn (requested SG: Fm-3m #225, calculated: Fm-3m #225, optimized: 404 steps, cell relaxed, symmetry refined)
Generate a crystal structure using GGen
Generate a single candidate crystal structure for a requested formula. GGen chooses or validates a compatible space group, samples candidate structures, relaxes them with torch-sim and Orb v3, and returns the best result as a CIF file. Use this for quick structure proposals when you already know the target composition.
Relax a crystal structure
Optimize atomic positions and (optionally) unit-cell parameters of a crystal structure using a configurable machine learning interatomic potential such as Orb, MACE, or CHGNet. Upload a CIF file and receive the relaxed structure as a new CIF. Supports configurable force-convergence threshold (fmax) and maximum optimization steps. Rejects CIFs with overlapping atoms unless is set.
Mn2NiSn (Fm-3m) - relaxed
.cifCell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -110.5772 eV; energy change = 0.0000 eV; symmetry: Fm-3m → Fm-3m
Ni2MnSn (Fm-3m) - relaxed
.cifCell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -101.5682 eV; energy change = 0.0000 eV; symmetry: Fm-3m → Fm-3m