Published on 01 January 2016

Sixth CCDC Blind Test: Calculated Crystal Structures

Hoja, Johannes;Ko, Hsin-Yu;Car, Roberto;DiStasio Jr., Robert A.;Tkatchenko, Alexandre

Description

A set of calculated crystal structures for target XXIII in the CCDC's sixth blind test of organic crystal-structure prediction methods, corresponding to list 1 of submission 25. These structures are freely available from the CCDC and include 3D coordinates, cell parameters and space group.

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Metrics

Dataset Index

0.3

FAIR Score

13%

Citations

Mentions

Metrics Over Time

Publication Details

DOI

10.5517/ccdc.6bt.s25.xxiii.l1

Publisher

Cambridge Crystallographic Data Centre

Assigned Domain

Subfield

Computational Theory and Mathematics

Field

Computer Science

Domain

Physical Sciences

Confidence Score

99%

Source

Open Alex

Keywords

Calculated Crystal StructureCalculated 3D CoordinatesCrystal SystemSpace GroupCell Parameters

Normalization Factors

13.46

CTw

1.00

MTw

1.00