On this page:
- Data preparation before submitting results
- How/where to submit results
Data preparation before submitting results
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
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:
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Either 100 or 500 CIF files (dependant on the target compound)
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X_CSPBT7_method_summary.cif (X = group name identifier)
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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:
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_space_group_crystal_system
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_space_group_name_H-M_alt
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_space_group_IT_number
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_symmetry_equiv_pos_site_id
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_symmetry_equiv_pos_as_xyz
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_cell_length_a _cell_length_b
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_cell_length_c
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_cell_angle_alpha
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_cell_angle_beta
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_cell_angle_gamma
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_cell_volume
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_cell_formula_units_Z
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_atom_site_label
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_atom_site_type_symbol
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_atom_site_fract_x
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_atom_site_fract_y
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_atom_site_fract_z
|
|
X_CSPBT7_structure_specific_data.csv |
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CIF file name
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Temperature
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Rank
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Relative lattice energy
|
|
|
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_ccdc_csp_conformer_generation_method
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_ccdc_csp_conformer_generation_stage
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_ccdc_csp_conformer_optimisation_method
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_ccdc_csp_conformer_optimisation_stage
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_ccdc_csp_conformer_clustering_method
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_ccdc_csp_conformer_clustering_stage
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_ccdc_csp_structure_generation_space_group_selection
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_ccdc_csp_structure_generation_space_group_number_list
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_ccdc_csp_structure_generation_method
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_ccdc_csp_structure_generation_software
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_ccdc_csp_structure_generation_stage
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_ccdc_csp_structure_optimisation_method
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_ccdc_csp_structure_optimisation_stage
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_ccdc_csp_structure_clustering_method
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_ccdc_csp_structure_clustering_stage
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_ccdc_csp_free_energy_correction_method
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_ccdc_csp_free_energy_correction_software
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_ccdc_csp_free_energy_correction_stage
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_ccdc_csp_audit_blind_test_number
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_ccdc_csp_audit_blind_test_structure_label
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_ccdc_csp_audit_blind_test_landscape_labe
|
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_ccdc_csp_conformer_generation_software
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_ccdc_csp_conformer_generation_software_version
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_ccdc_csp_conformer_optimisation_force_field_name
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_ccdc_csp_conformer_optimisation_force_field_description
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_ccdc_csp_conformer_optimisation_semi_empirical_method
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_ccdc_csp_conformer_optimisation_DFT_approximation
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_ccdc_csp_conformer_optimisation_DFT_functional
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_ccdc_csp_conformer_optimisation_DFT_dispersion_correction
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_ccdc_csp_conformer_optimisation_DFT_basis_set
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_ccdc_csp_conformer_optimisation_wavefunction_electronic_method
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_ccdc_csp_conformer_optimisation_wavefunction_basis_set
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_ccdc_csp_conformer_optimisation_software
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_ccdc_csp_conformer_optimisation_software_version
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_ccdc_csp_conformer_clustering_cutoff
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_ccdc_csp_conformer_clustering_cutoff_units
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_ccdc_csp_conformer_clustering_software
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_ccdc_csp_conformer_clustering_software_version
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_ccdc_csp_structure_generation_software_version
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_ccdc_csp_structure_optimisation_force_field_name
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_ccdc_csp_structure_optimisation_force_field_description
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_ccdc_csp_structure_optimisation_semi_empirical_method
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_ccdc_csp_structure_optimisation_DFT_approximation
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_ccdc_csp_structure_optimisation_DFT_functional
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_ccdc_csp_structure_optimisation_DFT_dispersion_correction
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_ccdc_csp_structure_optimisation_DFT_basis_set
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_ccdc_csp_structure_optimisation_wavefunction_electronic_method
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_ccdc_csp_structure_optimisation_wavefunction_basis_set
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_ccdc_csp_structure_optimisation_software
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_ccdc_csp_structure_optimisation_software_version
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_ccdc_csp_structure_clustering_cutoff
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_ccdc_csp_structure_clustering_cutoff_units
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_ccdc_csp_structure_clustering_software
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_ccdc_csp_structure_clustering_software_version
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_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.
The following information is required:
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Team lead name + primary contact email
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Authors
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Email addresses
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Target compound identifier
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Submission period (1 or 2)
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Name of attached folder.zip
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Brief description of methodology
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Computational time taken to generate the attached results (CPU hours)
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Outline of computational hardware utilised
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Statement or further information to accompany submission (optional)
(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)