A summarised form of the rules and entry pack is provided here as a preview. If you register to participate and your method is accepted, you will receive a full copy by email.

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The 7th CSP Blind test consists of two submission periods during which entries will be accepted. The first submission period is aimed at testing ‘landscape generation’ methods and also includes an ‘experimentally assisted challenge’, and a ‘stoichiometry prediction challenge’. The second submission period is aimed at testing ‘structure ranking’ methods.

 

 

Submission 1

 

Target structures XXVII, XVIII, XXXI – XXXIII        

27/10/2020 – 27/10/2021

Participants are given a 2D chemical structure and must generate a structural landscape (a list of crystal structures representing different possible configurations of the system) of up to 1500 structures.

Analysis will involve identifying if the submitted landscape contains the experimentally observed polymorph(s). The rank order of the submitted landscape will not be analysed for this submission.

 

Target structure XXIX – Experimentally assisted challenge

This challenge aims to test how CSP methods may be utilised to interpret and predict the crystal structure of a system where there is a small, but limited, amount of experimental data available.

27/10/2020 – 27/10/2021

 Participants are given a 2D chemical structure and a simulated PXRD pattern. The required submission must include:

  • a landscape of up to 1500 structures
  • a list of up to 10 structures ranked in order of likelihood of that represented by the simulated pattern.

Analysis will involve identifying if the submitted landscape contains the experimentally observed polymorph(s), and whether the structure of the polymorph represented by the simulated data was predicted correctly in the submitted list of 10 structures.

 

Target structure XXX – Stoichiometry prediction challenge

This challenge aims to test how CSP methods may be applied in the prediction of the structure of multi-component materials.

27/10/2020 – 29/06/2021

Participants are given the 2D chemical diagram of a co-crystal, and the information that there are two known forms which have different stoichiometries. The required submission must include:

  • a list containing landscapes of up to 1500 structures in total
  • a list of 100 structures ranked in order of likelihood of observation
  • a statement outlining the most likely observed stoichiometries of the system with justification.

Analysis will involve identifying if the submitted list of landscapes contain the experimentally observed structure, whether the experimentally observed structure(s) are ranked as most likely observed in the list of 100 (if present), and whether the two different stoichiometries of the experimentally observed polymorphs are predicted correctly.

 

Submission 2

29/11/2021 – 31/05/2022

Target structures XXVII, XVIII, XXXI - XXXIII

Participants are provided with a CCDC-prepared list of structures (length of either 100 or 500, defined according to target structure) which contains all known experimental polymorphs of the target system, in addition to other possible ‘decoy’ structures. Participants are required to rank this list in order of stability.

Analysis will involve identifying if the experimentally observed polymorphs are ranked as most likely within the submitted list, and (where experimental thermodynamic data is available) whether the experimentally observed structures are ranked in the correct order of stability.

 

General Submission Requirements

A submission consists of several parts which authors will be required to contribute:

  1. A list of submission authors with affiliations and e-mail contact details for these authors.
  2. A brief description of the methods you have used to generate the results including all software with versions and the workflow used to achieve the results.
  3. A landscape or list of structures (of the requisite length, specified according to submission period).
  4. An estimate of the computational time taken to generate the results (number of CPU hours, excluding any used for student/researcher training) along with an outline of the hardware used for the procedure.

 

Target Compounds

The target compounds are presented in two categories:

 

Methods development

Aimed to encourage CSP methods development with new chemistry and additional scientific challenges)

Target  Description Submission 1 requirements Submission 2 list length
XXVII Organic, Si and I-containing (optoelectronic applications) Landscape (1500) 100
XXVIII Metal-organic, Cu-containing Landscape (1500) 500
XXIX Small, organic (a flavouring agent)

Landscape (1500) 

Ranked list (10)

N/A
XXX Co-crystal (therapeutic applications)

Landscapes (1500 total)

Ranked list (100)

Statement predicting observed stoichiometries.

 

Pharmaceutical-agrochemical

Aimed at continuing to challenge CSP methods with more complex organic drug-like systems.

Target  Description Submission 1 requirements  Submission 2 list length 
XXXI Organic, S and F-containing (agrochemical applications)  Landscape (1500) 100
XXXII Large, Organic, S and F-containing (pharmaceutical) Landscape (1500) 500
XXXIII Organic, multi-component salt (therapeutic applications)  Landscape (1500) 500

 

Contact Us

If you would like to know further information or have questions about the entry rules for participants, please contact us here.

If you would like to take part, you can register at any time while the test is still open. Register to participate here:

 

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