7th CSP Blind Test - Submissions - The Cambridge Crystallographic Data Centre (CCDC)

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:

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.