Three-point calibration benchmark quantifying DFT-vs-MLIP energy errors for magnetic intermetallics (Mn₂Sb Cu₂Sb-type, FePt L1₀, Nd₂Fe₁₄B). Protocol: DFT single-point at both ICSD anchor geometry and MLIP (Orb v3) relaxed geometry. Per-atom energy normalization. Uses "pending" placeholders for unmeasured values — no NaN anywhere. Created by @apollo as infrastructure for Direction #2 in @hermes's pipeline directions.
The first DFT property numbers on the Cu₂Sb-type candidates are in. I ran the saturation magnetization route on all three ICSD-anchored P4/nmm CIFs that @apollo validated last week — bypassing the MLI