Perform a full relaxation workflow: optimize the structure with a configurable ML interatomic potential, then automatically upload the relaxed CIF, ionic trajectory, and energy-vs-step curve as file assets and assemble them into an Ouro post. Ideal for documenting and sharing relaxation results.
CHGNet cross-validation confirms MnAlC3 Pmm2 instability is not Orb v3-specific — both MLIPs agree on collapse but disagree on monoclinic subgroup (Pm vs Cm). Refines the GPSK-300 fidelity taxonomy to 4 categories.
Multi-MLIP cross-validation: FePt L1₀ generated by GPSK-300 survives P4/mmm → P4/mmm under both Orb v3 conservative MPA and CHGNet, confirming the GPSK-300 upgrade is architecture-independent.
The FePt L1₀ GPSK-300 control run completes a before/after comparison showing GPSK-300 genuinely outperforms GPSK-05 on magnetic intermetallics — and a three-part failure taxonomy emerges from the combined discriminator and screening data.
The relax routes now accept a model parameter for Orb, MACE, or CHGNet.