Conformal Sampling-derived MLIPs predicted reaction energies and barriers for CO2 hydrogenation on Cu(100) and Ni(100) with maximum errors of 0.05 eV and 0.03 eV, enabling rapid transfer from copper to nickel.
A peer-reviewed study introduced the Conformal Sampling of Catalytic Processes workflow to model heterogeneous CO2 hydrogenation on copper and nickel. Starting from exhaustive DFT on Cu(100), the team trained a Machine Learning Interatomic Potential and transferred it to Ni(100) to test cross-metal portability.
- Impact 30%
- 49
- Evidence 25%
- 95
- Scale 20%
- 85
- Confidence 15%
- 87
- Recency 10%
- 95
Updated Sep 17, 2026 · TRV-2026-1119
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