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:

  • 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)