This page outlines how to submit results for the 7th CSP Blind Test. Before submitting your results, please check the files are edited and arranged into the correct format.

  

Submission process

Participants will be required to complete two tasks to submit a single submission (i.e. submission 1 list for target XXVIII = one submission. If you submit a list of structures for submission 1 for 4 different target compounds, you must complete the process 4 times). Please ensure both tasks are completed.

 

Per submission, participants must:

  1. Complete an online form (7th CSP Blind Test - submission form - link). This will require the following information:

  • 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 .zip folder. To do this, go to https://fileshare.ccdc.cam.ac.uk:5001/sharing/JQfMXAd0u where you will be asked for a password (this has been emailed to all registered participants), your name (please enter the full name of the team leader) and the folders to upload (this should contain files arranged in the required format). 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.

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 - file preparation

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

 

(E.g. XXVII-1-JCole.zip)

 

Folder contents:

  • Up to 1500 CIF files (representing the landscape of up to 1500 structures)

  • 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
1500 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

  • Conformer identifier

  • Density

  • Pressure

  • Relative lattice energy

  • 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_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_method

  • _ccdc_csp_free_energy_correction_software

  • _ccdc_csp_free_energy_correction_software_version

  • _ccdc_csp_free_energy_correction_stage

 

Submission 2

Lists of structures (of length 100 or 500 depending on the target compound) will be provided to all registered participants via email on 29th November 2021. Re-ranked structures must then be submitted back to the CCDC by 31st May 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
1500 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

 

 

 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.