Information for Registered Participants

Thank you to all those who participated in and submitted data to the 7th CSP Blind Test. We will be in touch via email following the final deadline regarding updates on results analysis and next steps.

- CSP Blind Test team

 

 

On this page:

  • Data preparation before submitting results
  • How/where to submit results
  • FAQs

 

Useful information and files

  • Entry information and rules (only available to registered participants - please contact us if you require another copy of this document)
  • Key dates and deadlines PDF
  • CSP CIF preparation materials;
    • Submission Summary - this is the main document containing details about the accompanying files, and instructions on how to complete them.
    • CSP Dictionary - tabulated CSP CIF dictionary outlining the definitions, allowed values, units, and examples for each data field
    • Dictionary file (.dic) - a file to be used with the enCIFer program to edit CIF files -instructions are in the main document
    • CIF syntax information
    • Example files (.zip) - an example of how a completed CIF folder should look like, based on a fictional example.
    • Template files (.zip) - a folder containing templates that must be edited by participants to include in each submission.

 

Reminder: Group name identifier

Each participant group/team must have a unique group name identifier for labelling all files and folders for each Blind Test submission. The following guidance requires this identifier for various file names.

A suggested identifier for a group is the first initial and last name of the group lead. For example, for a participant group led by Jason Cole, the group identifier would be ‘JCole’.

This must be consistent throughout all the team submission files.

 

Submission 1 (now closed)

The deadline for submission 1 was 27 October 2021.

Submission 2 - (now closed)

Lists of structures (of length 100 or 500 depending on the target compound) have been provided to all registered participants via email on 13th December 2021. Re-ranked structures must then be submitted back to the CCDC by 14th June 2022.

Please submit all files within a zipped folder. Folder name should be in the following format:

(E.g. XXVIII-2-JCole.zip)

Folder contents:

  • Either 100 or 500 CIF files (dependant on the target compound)

  • X_CSPBT7_method_summary.cif (X = group name identifier)

  • X_CSPBT7_structure_specific_data.csv (where X = group name identifier)

 

Data requirements for each material:

Please refer to the CSP CIF preparation materials for guidance on the completion of X_CSPBT7_method_summary.cif and X_CSPBT7_structure_specific_data.csv.

 

Material Required data (if applicable to your CSP methodology) Strongly encouraged data
100/500 CIF files

Each .CIF must contain:

  • _space_group_crystal_system

  • _space_group_name_H-M_alt

  • _space_group_IT_number

  • _symmetry_equiv_pos_site_id

  • _symmetry_equiv_pos_as_xyz

  • _cell_length_a _cell_length_b

  • _cell_length_c

  • _cell_angle_alpha

  • _cell_angle_beta

  • _cell_angle_gamma

  • _cell_volume

  • _cell_formula_units_Z

  • _atom_site_label

  • _atom_site_type_symbol

  • _atom_site_fract_x

  • _atom_site_fract_y

  • _atom_site_fract_z

  • _audit_creation_date
X_CSPBT7_structure_specific_data.csv

  • CIF file name

  • Temperature

  • Rank

  • Relative lattice energy

  • Conformer identifier

  • Density

  • Pressure

  • Absolute lattice energy

  • Absolute energy

  • Absolute energy error

  • Relative energy error

  • Free energy rank

  • Relative free energy

  • Absolute free energy correction

  • Lattice free energy correction

  • X_CSPBT7_method_summary.cif

  • _ccdc_csp_conformer_generation_method

  • _ccdc_csp_conformer_generation_stage

  • _ccdc_csp_conformer_optimisation_method

  • _ccdc_csp_conformer_optimisation_stage

  • _ccdc_csp_conformer_clustering_method

  • _ccdc_csp_conformer_clustering_stage

  • _ccdc_csp_structure_generation_space_group_selection

  • _ccdc_csp_structure_generation_space_group_number_list

  • _ccdc_csp_structure_generation_method

  • _ccdc_csp_structure_generation_software

  • _ccdc_csp_structure_generation_stage

  • _ccdc_csp_structure_optimisation_method

  • _ccdc_csp_structure_optimisation_stage

  • _ccdc_csp_structure_clustering_method

  • _ccdc_csp_structure_clustering_stage

  • _ccdc_csp_free_energy_correction_method

  • _ccdc_csp_free_energy_correction_software

  • _ccdc_csp_free_energy_correction_stage

  • _ccdc_csp_audit_blind_test_number

  • _ccdc_csp_audit_blind_test_structure_label

  • _ccdc_csp_audit_blind_test_landscape_labe

  • _ccdc_csp_conformer_generation_software

  • _ccdc_csp_conformer_generation_software_version

  • _ccdc_csp_conformer_optimisation_force_field_name

  • _ccdc_csp_conformer_optimisation_force_field_description

  • _ccdc_csp_conformer_optimisation_semi_empirical_method

  • _ccdc_csp_conformer_optimisation_DFT_approximation

  • _ccdc_csp_conformer_optimisation_DFT_functional

  • _ccdc_csp_conformer_optimisation_DFT_dispersion_correction

  • _ccdc_csp_conformer_optimisation_DFT_basis_set

  • _ccdc_csp_conformer_optimisation_wavefunction_electronic_method

  • _ccdc_csp_conformer_optimisation_wavefunction_basis_set

  • _ccdc_csp_conformer_optimisation_software

  • _ccdc_csp_conformer_optimisation_software_version

  • _ccdc_csp_conformer_clustering_cutoff

  • _ccdc_csp_conformer_clustering_cutoff_units

  • _ccdc_csp_conformer_clustering_software

  • _ccdc_csp_conformer_clustering_software_version

  • _ccdc_csp_structure_generation_software_version

  • _ccdc_csp_structure_optimisation_force_field_name

  • _ccdc_csp_structure_optimisation_force_field_description

  • _ccdc_csp_structure_optimisation_semi_empirical_method

  • _ccdc_csp_structure_optimisation_DFT_approximation

  • _ccdc_csp_structure_optimisation_DFT_functional

  • _ccdc_csp_structure_optimisation_DFT_dispersion_correction

  • _ccdc_csp_structure_optimisation_DFT_basis_set

  • _ccdc_csp_structure_optimisation_wavefunction_electronic_method

  • _ccdc_csp_structure_optimisation_wavefunction_basis_set

  • _ccdc_csp_structure_optimisation_software

  • _ccdc_csp_structure_optimisation_software_version

  • _ccdc_csp_structure_clustering_cutoff

  • _ccdc_csp_structure_clustering_cutoff_units

  • _ccdc_csp_structure_clustering_software

  • _ccdc_csp_structure_clustering_software_version

  • _ccdc_csp_free_energy_correction_software_version

 

  

 

How/where to submit results

Participants must complete tasks 1 and 2 outlined below per target (e.g. If you submit a list of structures for 4 different target compounds, you must complete the process 4 times)

By submitting results, all submission authors agree to all terms and conditions outlined in ‘entry_information_cspbt7.pdf’. Please contact us if you require another copy of this document.

 

1. Complete the online form

The following information is required:

  • Team lead name + primary contact email

  • Authors

  • Email addresses

  • Target compound identifier

  • Submission period (1 or 2)

  • Name of attached folder.zip

  • Brief description of methodology

  • Computational time taken to generate the attached results (CPU hours)

  • Outline of computational hardware utilised

  • Statement or further information to accompany submission (optional)

2. Upload the corresponding folder (.zip) at https://fileshare.ccdc.cam.ac.uk:5001/sharing/56jZ0EFDw

(Password has been sent via email to all registered participants)

Information required:

  • Name (Full name of team leader)
  • Folders ready to upload (Should contain files arranged in the required format)

FAQs

Results

- When will the experimental structures be released?

We plan to release the crystal structures via the CSD sometime after the final deadline (14 June).

However, we are unable to specify an exact date as we will be working with the experimental data providers to ensure correct permissions are granted where needed. It is also noted that there is a patent associated with Target compound XXX (co-crystal), and so the date for release of this data is beyond our control.

- I have submitted files for submission 2, when will I hear back about the results?

Following the submission 2 deadline (14 June):

14-21 June - a 1-week “grace period”, where groups who have submitted results may make any changes to the files they have submitted.

21 June - we will send out confirmation emails to all groups who have submitted results to confirm the details of the files received.

21-24 June - CCDC will be requesting any major corrections needed to the data.  Participants will have 2 weeks to complete and send any corrections.

08-15 July - CCDC will send all participants (as long as no requested corrections are outstanding) a summary containing results from submission 1 and 2.

- When will we find out results from other groups who submitted entries?

Once all groups have been sent their results (following all corrections made), we will release an anonymised summary of all results for all groups to all those who submitted data.

Preparation of results files

- Does the "Rank" column rank using the relative energy at zero temperature or the free energy at the temperature corresponding to the "Temperature" field?

The “Rank” refers to that determined by relative energy at zero temperature. If temperature corrections are applied, the “Free energy rank” refers to the rank determined by relative free energy, and a temperature must be specified in the “Temperature” field.

- For submission 2, in the "CIF file name" field, should we use the original structure name provided by you, or the name of our internal optimized structure?

We ask that the original structure name we provided is kept within the name, but you may add to the name an internal identifier or name. This will ensure we know the origin of the structure if optimisation methods have been used.

- For submission 2, optimisation methods lead to significant changes in the crystal structures provided, so they no longer represent the same polymorph. How should we handle this when ranking the structures?

The final ranking of the structures should be based on your optimised structures, even if they no longer resemble the original. However, please ensure the original filename label (e.g. "XXVII_structure_1" is kept within the file name of the CIF you submit back to us.

- For submission 2, after optimisation multiple structures become identical. How should this be handled? Should the structures be excluded from the final ranking?

We ask that they are excluded from the final ranking list, but please provide a supplementary document (word document or similar is fine) that specifies which structures resulted as equivalent. The label you keep within the submitted ranked list of structures is up to you, just as long as we can see which structure labels are equivalent in the information provided.

- For preparation of submission 2 metadata (CSP CIF fields), what should be reported for the data fields that are not applicable due to the lists being prepared by CCDC? (e.g. conformer_generation, conformer_optimisation, conformer_clustering, structure_generation, structure_clustering)

Since this has not been carried out by participants, please report a ‘.’ value in these cases.

- Is the "Temperature" column in the *.csv file that of the Free energy correction?

Yes. If Free energies are given, the temperature at which the energies are calculated must be specified.

- For submission 2, what temperature should I rank the structures at?

We will accept rankings based on 0K and higher temperatures. If Free energies are reported, we strongly encourage to report 0K lattice energies and rankings in addition to maximise the analysis we can carry out.

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