READ ME File For 'Computational data for "Reducing overprediction of molecular crystals via threshold clustering"'

Dataset DOI: 10.5258/SOTON/D2622

Date that the file was created: May, 2023

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GENERAL INFORMATION
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ReadMe Author: Patrick Butler, University of Southampton


This dataset supports the publication:
AUTHORS:Butler, Patrick and Day, Graeme M.
TITLE:Reducing overprediction of molecular crystal structures via threshold clustering
JOURNAL:PNAS
PAPER DOI IF KNOWN:https://doi.org/10.1073/pnas.230051612


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

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DATA & FILE OVERVIEW
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Computational data for "Reducing overprediction of molecular crystals via threshold clustering"

This repository contains the landscapes described in the article. For each system the structures 
before and after threshold clustering are given. Additionally csv files are provided that contain 
the calculated energy and density for all structures found and for the basin minima identified 
from threshold clustering.


The dataset contains:

	1_benzene_threshold_clustering_landscapes.zip
		1_initial_landscape: 
			res files of the initial CSP structures used as starting points 
			for threshold clustering
		2_final_landscape: 
			res files of all unique structures found following the threshold 
			simulations
		2p5_lid_basin_min_data.csv: 
			the calculated energies and densities of the basin minima identified
			from threshold clustering with a 2.5 kJ/mol lid
		5kjmol_lid_basin_min_data.csv:
			the calculated energies and densities of the basin minima identified
			from threshold clustering with 2 lids at 2.5 and 5.0 kJ/mol
		structure_data.csv:
			the calculated energies and densities of all unique structures found
			from the threshold simulations

	2_acylic_acid_threshold_clustering_landscapes.zip
		1_initial_landscape: 
			res files of the initial CSP structures used as starting points 
			for threshold clustering
		2_final_landscape: 
			res files of all unique structures found following the threshold 
			simulations
		basin_min_data.csv: 
			the calculated energies and densities of the basin minima identified
		structure_data.csv:
			the calculated energies and densities of all unique structures found
			from the threshold simulations

	3_resorcinol_threshold_clustering_landscapes.zip
		1_initial_landscape: 
			res files of the initial CSP structures used as starting points 
			for threshold clustering
		2_final_landscape: 
			res files of all unique structures found following the threshold 
			simulations
		basin_min_data.csv: 
			the calculated energies and densities of the basin minima identified
		structure_data.csv:
			the calculated energies and densities of all unique structures found
			from the threshold simulations