A benchmark dataset of 60,000 DFT calculations on 2D MXenes is created and used to train MLIPs achieving ~1000-4000x CPU speedup with ~10 meV/A force and ~1 meV/atom energy accuracy.
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Benchmark Dataset for Catalysis on 2D MXenes
A benchmark dataset of 60,000 DFT calculations on 2D MXenes is created and used to train MLIPs achieving ~1000-4000x CPU speedup with ~10 meV/A force and ~1 meV/atom energy accuracy.