Screening 32 Li-ion cathodes: MACE ordering against Materials Project, with one Quantum ESPRESSO verification
Eugène Filin · 23 September 2026
Thirty-two Materials Project insertion electrodes — Li–transition-metal oxides and phosphates — screened for average voltage with MACE-MP-0 (the 0b3 medium checkpoint) through the production pipeline, compared pair by pair with MP's own DFT voltages, and one candidate (LiFePO4) verified with Quantum ESPRESSO PBE+U. The input, MACE-relaxed and QE-verified geometries, the QE parameters as the runner echoed them, the Hubbard projector as the export states it, the MACE checkpoint identity and the run specification are in the bundle; of the diagnostic leg's free-lattice host the bundle keeps its energy difference from the fixed-lattice host, per removed Li, and its volume change, not the cell.