Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials

HIGHLIGHTS

• who: Sungwoo Kang from the (UNIVERSITY) have published the Article: Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials, in the Journal: (JOURNAL)
• what: The authors focus on ternary compounds because the corresponding database spans a wide range of chemistries and structural prototypes. The authors assess the inference accuracy of NNP based on two metrics: As a comparison, the authors evaluate u0394Emin with PBEsol and find that compounds identified in this study are still more stable than those predicted in the reference by 31 and 4 meV atom-1 for Sn5S4Cl2 . . .
  

   

  

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