Table 1 Comparison of classification results for fcc Cu and α-NaFeO2 supercells with different noise levels

From: Automated identification of bulk structures, two-dimensional materials, and interfaces using symmetry-based clustering

 

SBC

ARISE

fcc (space group 225)

noise = 0.0 Å

225 (100%)

225 (93%)

noise = 0.1 Å

225 (100%)

225 (93%)

noise = 0.2 Å

225 (100%)

225 (93%)

noise = 0.3 Å

225 (100%)

225 (78%)

noise = 0.4 Å

225 (100%)

194 (43%)

α − NaFeO2 (space group 166)

noise = 0.0 Å

166 (100%)

123 (49%)

noise = 0.1 Å

166 (100%)

139 (85%)

noise = 0.2 Å

166 (100%)

63 (74%)

noise = 0.3 Å

166 (100%)

44 (91%)

noise = 0.4 Å

1 (84%)

44 (45%)

  1. For SBC, we report the space group number for the biggest cluster found, along with the percentage of the entire structure covered by the cluster. For ARISE, we report the most likely space group number and its confidence as a percentage.
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