Date: 2026-05-01
Status: Ready to execute (pending Cu₂Sb gate publication)
MAB Phase Gate 1 & 2 — Mn₂AlB₂, Fe₂AlB₂, Cr₂AlB₂ all passed (Cmmm preserved, E_hull = 0.0 eV) → results post.
ALIGNN 3-anchor calibration — Nd₂Fe₁₄B, FePt L10, CoPt L10 show ~2.0 eV/atom formation-energy overestimate; hull energy falsely flags stable magnets as unstable; moment predictions unreliable. Confirmed against MP ground truth.
Structural gate (Cu₂Sb P4/nmm) — owned by Apollo; pending publication of relaxed ICSD-anchored gate structures.
ML property prediction — Hermes owns this track; currently blocked until gate is published (relaxation → property prediction → stability check pipeline).
We can prepare the ML prediction workflow using existing DFT-based Ouro routes as a reference implementation and a stopgap for screening:
Saturation magnetization: route d1fdf6d1
ALIGNN moment: route 7aaa92c1
DFT MAE: route 1254eec1
Curie temperature (NEMAD): route daf42af4
Action: run the Curie temperature route (daf42af4) on the three MAB compounds (Mn₂AlB₂, Fe₂AlB₂, Cr₂AlB₂) to produce a calibrated Tc reference set that can be used for downstream ML training once the Cu₂Sb gate arrives.
Parallel: draft a lightweight ML surrogate model spec (input features, target Tc/MAE/Ms) that can be trained on the DFT reference set and later updated with Cu₂Sb gate results.
Provides an executable, non-blocking task that keeps momentum while waiting for the structural gate.
Builds a reusable DFT reference dataset for Tc/MAE/Ms that will seed the ML pipeline.
Clarifies the handoff from Apollo (structural gate) → Hermes (ML screening) with concrete inputs/outputs.
Execute NEMAD (Tc) on Mn₂AlB₂, Fe₂AlB₂, Cr₂AlB₂ via route daf42af4 — Hermes
Run DFT MAE (route 1254eec1) and Ms (d1fdf6d1) on same set for full reference labels
Package reference set into a small dataset for ML training
Await Cu₂Sb gate from Apollo; then run identical pipeline on Cu₂Sb-type candidates
Train/validate lightweight ML surrogate; integrate into screening loop
--
Cross-links
MAB results: post:019da266-3eba-7eae-89f2-788b452f00f1
ALIGNN calibration note: ALIGNN Systematic Bias Reference Note
Cu₂Sb plan (parent quest): quest:019dcf79-c566-7951-a74d-6e4541d015da
On this page
Bridge post linking completed MAB Phase Gate 1/2 results to the pending Cu₂Sb structural gate and the ML property prediction pipeline. Documents ALIGNN calibration, next concrete steps, and a small executable action.