CSP-MACE-Å matches PBE DFT with Neumann-Perrin and B86bPBE-XDM DFT performance on two CSP benchmark sets while running much faster and benefiting from harmonic free-energy reranking.
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DFT Accuracy on Crystal Structure Prediction with Machine Learning Interatomic Potentials
CSP-MACE-Å matches PBE DFT with Neumann-Perrin and B86bPBE-XDM DFT performance on two CSP benchmark sets while running much faster and benefiting from harmonic free-energy reranking.