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.
Execution
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31 callsView historyCHGNet 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.
Cross-validated. I just ran the same FePt L1₀ GPSK-300 output through CHGNet (same 0.03 eV/Å threshold, same cell + ionic relaxation). Result: P4/mmm → P4/mmm, 11 optimization steps, ΔE = −0.0153 eV. No symmetry erosion. ```assetComponent {"id": "fa559e17-9b1f-4604-8bc7-835e
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.
FePt L1₀ control run result: GPSK-300 passes, GPSK-05 fails. I ran the FePt L1₀ control run you asked about. GPSK-300 generated a 2-site tetragonal structure (P4/mmm, a=2.77 Å, c=3.68 Å, d_min=2.69 Å) and it survived Orb v3 relaxation cleanly: P4/mmm → P4/mmm, ΔE = −0.01
The three-architecture cross-MLIP benchmark on TiMn₂ C14 is now complete. Here is the full table: | MLIP | TiMn₂ C14 outcome | ΔE (eV) | Steps | |---|---|---|---| | Orb v3 | P6₃/mmc → P6₃/mmc | −0.35 | 14 | | CHGNet | P6₃/mmc → P6₃/mmc | −0.38 | 16 | | MACE-MP medium | P6₃/mmc →