Researchm3gnetcrystal structure predictionquaternary oxides
M3GNet Accelerates Discovery Of Quaternary Oxides
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Researchers systematically assess a universal machine-learning interatomic potential (M3GNet) to accelerate crystal structure prediction in quaternary oxides, exploring Sr-Li-Al-O and Ba-Y-Al-O. They rediscover known phases absent from training and predict seven new thermodynamically and dynamically stable compounds, including a new Sr2LiAlO4 polymorph. The study finds PBE stability predictions need cross-validation with SCAN and RPA, and CSP search algorithms remain bottlenecks.
