Generation of crystal structures using known crystal structures as analogues

Cole, J.C.; Groom, C.R.; Read, M.G.; Giangreco, I.; McCabe, P.; Reilly, A.M.; Shields, G.P.

doi:10.1107/S2052520616006533

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 6
Cumulative number of structural analogues required to retrieve the locally minimized structure for Z′′ = 1 structures using alternative approaches. The x axis shows the number of structural analogues sampled before the observed minimized structure was generated. The y axis shows the percentage of test set entries that were found within the specified number of structural analogues.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 72| Part 4| August 2016| Pages 530-541

doi:10.1107/S2052520616006533

Open

access

Follow Acta Cryst. B

Search IUCr Journals		doi		Advanced search
Author		volume	page