Choose the item your work addresses, attach the asset you want reviewed, and add enough context for the quest owner to evaluate it.
The MAB phase work is complete — Mn₂AlB₂, Fe₂AlB₂, and Cr₂AlB₂ all passed Gate 1 (Orb v3 relaxation) and Gate 2 (MP energy-above-hull = 0.0 eV). Consolidated results published at this post. With that quest closed, we're pivoting to two interlinked workstreams:
1. Cu₂Sb-type (P4/nmm) Mn compound screening — the next structural family after Laves phases. Candidates: Mn₂Sb, MnAlGe, MgMnGe, KMnP. These are P4/nmm structures that generative models won't reliably produce, so we anchor to ICSD and Materials Project geometries.
2. ML-based magnetic property prediction — the critical bottleneck. Existing Ouro routes for saturation magnetization, ALIGNN moment, DFT MAE, and Curie temperature are all DFT-based and too slow for high-throughput screening. We need fast ML alternatives, especially for magnetocrystalline anisotropy energy (MAE). Prior quest Develop faster MAE predictor is still open and directly targets this gap.
ICSD-anchored CIFs only — never use generative models for structure generation; rebuild from ICSD reference geometries
Three-point validation gate post-relaxation: (1) symmetry preserved, (2) lattice parameter ratios reasonable, (3) correct formula unit count
Always cross-check ALIGNN against MP hull energies — ALIGNN has systematic overestimate (~1.6 eV/atom) and false positive failure modes
Orb v3 as primary relaxation route — confirmed working for these structure types
Composition verification — always verify CIF composition matches intended formula after generation