Elohan commited on
Commit
43e4be7
·
verified ·
1 Parent(s): 2f5d125

Update README.md

Browse files
Files changed (1) hide show
  1. README.md +4 -2
README.md CHANGED
@@ -7,13 +7,15 @@ The curated dataset is given directly in CIF format for easy readability by usua
7
  ## Curation steps
8
 
9
  Were filtered out:
10
- - All structures containing at least one rare gas element (group 18 of periodic table, i.e. He (Z = 2), Ne (Z = 10), Ar (Z = 18), Kr (Z = 36), Xe (Z = 54), Rn (Z = 86) and Og (Z = 118))
 
 
11
 
12
- - All structures containing at least one of the 28 elements with f-type orbital valence (from La (Z = 57) to Yb (Z = 69), and from Ac (Z = 89) to No (Z = 102))
13
  NOTE: Lu (Z = 90) and Lr (Z = 103) were not touched because their valence electron is actually in a d-type orbital, they are d1 elements just like Sc (Z = 21) and Y (Z = 39).
14
 
15
  - All unphysical structures having at least a pair of atoms closer than 0.5 angströms.
16
 
17
  - All structures considered equivalent by the StructureMatcher with default parameters of fractional length tolerance ltol = 0.2, site tolerance stol = 0.3, and angle tolerance angle_tol = 5.0 degrees.
 
18
  NOTE: Even if we exctracted the initial data from the "Unique" dataset which passed Entalpic's hash algorithm, a lot of duplicates remained for the StructureMatcher.
19
  We put an emphasis on this to underline the statement from Entalpic's own page that their hash method is not perfect yet, but it is still a very useful approach by its efficiency in order to do a pre-filtering task.
 
7
  ## Curation steps
8
 
9
  Were filtered out:
10
+ - All structures containing at least one rare gas element (group 18 of periodic table, i.e. He (Z = 2), Ne (Z = 10), Ar (Z = 18), Kr (Z = 36), Xe (Z = 54), Rn (Z = 86) and Og (Z = 118)).
11
+
12
+ - All structures containing at least one of the 28 elements with f-type orbital valence (from La (Z = 57) to Yb (Z = 69), and from Ac (Z = 89) to No (Z = 102)).
13
 
 
14
  NOTE: Lu (Z = 90) and Lr (Z = 103) were not touched because their valence electron is actually in a d-type orbital, they are d1 elements just like Sc (Z = 21) and Y (Z = 39).
15
 
16
  - All unphysical structures having at least a pair of atoms closer than 0.5 angströms.
17
 
18
  - All structures considered equivalent by the StructureMatcher with default parameters of fractional length tolerance ltol = 0.2, site tolerance stol = 0.3, and angle tolerance angle_tol = 5.0 degrees.
19
+
20
  NOTE: Even if we exctracted the initial data from the "Unique" dataset which passed Entalpic's hash algorithm, a lot of duplicates remained for the StructureMatcher.
21
  We put an emphasis on this to underline the statement from Entalpic's own page that their hash method is not perfect yet, but it is still a very useful approach by its efficiency in order to do a pre-filtering task.