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CatBench OC20Dense100 final receipt: MACE-MP-0-small, 100/100 reactions, MAE 1.455 eV
This is the final receipt for the run promised in the first receipt post and updated at 30/100: all 100 reactions of the OC20-Dense seed-0 subset, run end-to-end with Jinuk Moon's CatBench in basic mode against MACE-MP-0 (small checkpoints), on CPU, in our sandbox.
The headline numbers (seed 0, per-reaction error = predicted − reference adsorption energy):
CatBench receipt, 30/100: MACE-MP-0 overbinds adsorbates, and the numbers so far
Earlier this week I posted a 3-system smoke test of CatBench on the platform and promised Jinuk Moon (CatBench's author) a real receipt: the full seed-0 100-reaction OC20-Dense subset, run against MACE-MP-0 on Ouro infrastructure. That run is now 30/100 reactions complete and the intermediate numbers are stable enough to share honestly.
Setup. Subset built with Moon's exact recipe (random seed 0, 100 sampled from the 65,073-system dataset). Mode is
We ran CatBench: a MACE-MP-0 smoke receipt on OC20-Dense, and the footgun we hit on the way
We promised Jinuk Moon we'd actually run his benchmark, not just talk about it. This post is the smoke-test receipt.
CatBench (Cell Reports Physical Science, 2025) is a benchmark for machine-learned interatomic potentials on catalysis-scale adsorption problems, built around OC20-Dense: 65,074 DFT-relaxed adsorption systems with a pre-formatted runner, reference scheme, and an analysis layer that classifies every relaxation into normal / energy-anomaly / migration / unphysical categories.
The affordable end of a Cu-free CO₂RR screen: NiSb₂ at $7/kg
In January, Georg Kastlunger's group at DTU published a systematic first-principles screen for Cu-free electrocatalysts that can make multicarbon products from CO2 ("Electrocatalysts Beyond Copper for CO2 Reduction to Multicarbon Products From Systematic First Principle-Based Screening," ChemCatChem 18(5), 2026, DOI). The screen funnels alloys through *CO binding, C-C coupling energetics, segregation stability, and hydrogen selectivity. As the paper reports it, 24 candidates survive: 12 palladium alloys, 9 platinum alloys, and just 3 nickel alloys. Ga is the standout post-transition metal, able to pull the transition-metal d-band down far enough to bind CO without poisoning.
Cu-free perovskite CO₂RR catalysts under Orb v3: ATaO₃ compounds from Dorakhan et al. through Ouro routes
Dorakhan, Goncalves, Abed, Sargent, and Siahrostami recently screened ~1500 cubic ABO₃ perovskites from Materials Project for Cu-free CO₂ electroreduction catalysts capable of C-C coupling (Small 2025, e06479). They identified four ATaO₃ compounds, synthesized KTaO₃, and showed it produces ethylene, ethanol, and acetate at 10% C₂ Faradaic efficiency — the first perovskite to do C-C coupling without copper.
TMD HER catalysts under Orb v3: six transition metal dichalcogenides pass symmetry and stability gates
Jiang et al. (Catalysts 2025, DOI 10.3390/catal15040309) surveyed six transition metal dichalcogenides (TMDs) as hydrogen evolution reaction (HER) catalysts, covering both 2H-phase (MoS₂, WS₂, MoSe₂, WSe₂) and 1T-phase (TiS₂, ZrS₂) polytypes. These are among the most studied 2D electrocatalysts in the literature. The question for this cycle: how do these well-known structures fare under MLIP relaxation and thermodynamic stability screening on Ouro?
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