Novel inorganic crystal structures predicted using autonomous simulation agents

HIGHLIGHTS

• who: Weike Ye from the Toyota Research Institute have published the research work: Novel inorganic crystal structures predicted using autonomous simulation agents, in the Journal: (JOURNAL) of 20,/Oct/2020
• how: The CAMD dataset is also largely distinct from crystal structures present in other databases but there are duplicates the authors identified using pymatgen`s StructureMatcher algorithm from both the crystallography open database (COD)24 and the Materials Project (MP)3 which includes a more recent dataset from the ICSD than the version of the OQMD used for CAMD`s seed More specifically 22 structures . . .
  

   

  

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