READ ME File For 'Dataset supporting the publication "Analogy Powered by Prediction and Structural Invariants: 
Computationally-Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal"'.

Dataset DOI: 10.5258/SOTON/D2150

Date that the file was created: March, 2022

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GENERAL INFORMATION
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ReadMe Author: Graeme Day, University of Southampton 

The dataset is supporting the article "Analogy Powered by Prediction and Structural Invariants: Computationally 
Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal" 
by by Qiang Zhu, Jay Johal, Daniel E. Widdowson, Zhongfu Pang, Boyu Li, Christopher M. Kane, Vitaliy Kurlin, 
Graeme M. Day, Marc A. Little, and Andrew I. Cooper 
it was published in Journal of american Chemical Society 2022, 144, 22, 9893–9901, May 29, 2022 
https://doi.org/10.1021/jacs.2c02653

The data includes sets of predicted crystal structures of the molecules Cage-3-NH2 and T2, 
as reported in the article.


Computational data related to landscapes of predicted crystal structures (Table D1) 
have been deposited in a series of files that can be accessed here. 

Table D1. Predicted crystal structures of the single component crystal structures of molecules benzamide, 
glycine and tetracyanoethylene with relative lattice energies (Erel) within 10 kJ mol-1 of the corresponding 
global minimum. 
Each file is named by the molecule (bzamid = benzamide; glycin = glycine; tcyety = tetracyanoethylene) and space
group number. Predicted crystal structures in CIF format are provided within the zip files, with calculated 
energies given in the corresponding txt files. 

File name:	       File content description:
cagehof_cif.zip	       predicted crystal structures of Cage-3-NH2 using rigid-molecule calculations and intermolecular interactions described by an empirical intermolecular force field with atomic multipole electrostatics
cagehof.csv	       List of the crystal structure names (corresponding the files contained in cagehof_cif.zip), densities (in g/cm3) and lattice energies (in kJ/mol) for Cage-3-NH2 using rigid-molecule calculations and intermolecular interactions described by an empirical intermolecular force field with atomic multipole electrostatics
dftb_cagehof.zip       predicted crystal structures of Cage-3-NH2. The structures correspond to those from the leading edge of the energy-density distribution from rigid-molecule calculations, after re-optimisation using tight binding DFT (DFTB).
dftb_cagehof.csv       List of the crystal structure names (corresponding the files contained in dftb_cagehof_cif.zip), densities (in g/cm3) and relative lattice energies (relative to the global energy minimum, in kJ/mol) for Cage-3-NH2 after re-optimisation using DFTB.
t2_cif.zip	       predicted crystal structures of T2 using rigid-molecule calculations and intermolecular interactions described by an empirical intermolecular force field with atomic multipole electrostatics
T2.csv	               List of the crystal structure names (corresponding the files contained in t2_cif.zip), densities (in g/cm3) and lattice energies (in kJ/mol) for T2 using rigid-molecule calculations and intermolecular interactions described by an empirical intermolecular force field with atomic multipole electrostatics
dftb_t2.zip            predicted crystal structures of T2. The structures correspond to those from the leading edge of the energy-density distribution from rigid-molecule calculations, after re-optimisation using tight binding DFT (DFTB).
dftb_t2.csv	       List of the crystal structure names (corresponding the files contained in dftb_t2_cif.zip), densities (in g/cm3) and relative lattice energies (relative to the global energy minimum, in kJ/mol) for T2 after re-optimisation using DFTB.



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SHARING/ACCESS INFORMATION
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Licenses/restrictions placed on the data, or limitations of reuse: cc-by


This dataset supports the publication:
"Analogy Powered by Prediction and Structural Invariants: Computationally 
Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal" 
by by Qiang Zhu, Jay Johal, Daniel E. Widdowson, Zhongfu Pang, Boyu Li, Christopher M. Kane, Vitaliy Kurlin, 
Graeme M. Day, Marc A. Little, and Andrew I. Cooper 
it was published in Journal of american Chemical Society 2022, 144, 22, 9893–9901, May 29, 2022 
https://doi.org/10.1021/jacs.2c02653