MP-ALOE provides 909,792 r2SCAN DFT frames of mostly off-equilibrium structures; a MACE potential trained on it improves molecular dynamics stability and pressure robustness over MatPES-trained models.
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MP-ALOE: An r2SCAN dataset for universal machine learning interatomic potentials
MP-ALOE provides 909,792 r2SCAN DFT frames of mostly off-equilibrium structures; a MACE potential trained on it improves molecular dynamics stability and pressure robustness over MatPES-trained models.