On the value of popular crystallographic databases for machine learning prediction of space groups

Acta Materialia(2022)

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摘要
•Crystallographic databases evaluated for space group prediction through composition-based classifiers and deep learning.•Greater generalizability seen in datasets with balanced space group distributions.•Composition-driven models capture decision rules that facilitate design of new materials for the most populated space groups.•New high entropy compounds belonging to the most populated space groups predicted with top-3 accuracy > 80%.
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关键词
Space group,Machine learning,Multiclass,Multilabel,High entropy compounds
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