Generate a crystal structure using GGen

Testing four Li-P-S solid electrolyte compounds (Li3PS4, Li6PS5Cl, Li7P3S11, Li4P2S7) from Fragapane & Deringer's LiPS-25 benchmark paper through GGen structure generation + Orb v3 relaxation and convex hull analysis.

GGen generative structure search discovered thermodynamically stable C2/m and Cm polymorphs for Li₃YCl₆ and Li₃InI₆ that Orb v3 relaxation alone could not find. Two of five Li₃MX₆ compounds moved from metastable to on-hull; the other three collapsed to P1.

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. Goals 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. Reference material 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. Acceptance criteria 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.