Table 2. Filters Applied at Runtime.
filter | condition |
---|---|
Blind Test 5 and 6 targets | not allowed |
molecule is organic | allowed |
molecule is organometallic | allowed |
molecule max # atoms | 100 |
molecule max atomic number | 100 |
Z value | Z = Wyckoff multiplicity |
Z value | 0 < Z ≤ 18 |
crystal packing coefficient, cpack | 0.55 < cpack < 0.85 |
crystal has disorder | not allowed |
nonstandard space group settings | not allowed |
multiple polymorphs per entry | not allowed |
missing R-factor in entry | allowed |
exactly overlapping atoms | not allowed |