READ ME File For 'Supporting data for "Global analysis of crystal energy landscapes: applying the threshold algorithm to molecular crystal structures"

Dataset DOI: 10.5258/SOTON/D2079

Date that the file was created: August, 2023

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GENERAL INFORMATION
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ReadMe Author: Graeme Day, University of Southampton  ORCID ID: 0000-0001-8396-2771

Date of data collection: 01/01/2021 - 30/11/2021


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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:
AUTHORS:Yang, S. and Day, G.
TITLE:Global analysis of crystal energy landscapes: applying the threshold algorithm to molecular crystal structures"
JOURNAL:Nature : Communications Chemistry
PAPER DOI IF KNOWN:
https://doi.org/10.1038/s42004-022-00705-4

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DATA & FILE OVERVIEW
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The dataset provides calculated crystal structures related to the publication: Global analysis of crystal energy landscapes: applying the threshold algorithm to molecular crystal structures

Crystal structures generated from Monte Carlo threshold simulations are provided in CIF format within .zip files corresponding to each simulation presented in the manuscript. 

Along with each .zip file, a .path file is provided, giving information on the connectivity of structures, as given by the threshold simulation results. Each row within a .path file represents a unique crystal with the following columns:

min_id: the id with the lowest threshold energy among the crystals with the same structure (as clustered to one unique crystal)

uni_id: the unique id presents the crystals in the clustered database (the reason to have two ids is that clustering will keep the structure with the lowest minimized energy, while in connectivity graph we need the one sampled earliest)

path: the funnel that the crystal belongs to, for example in tetrolic acid there are two initial structures and thus two funnels, path 0 means the left funnel on the connectivity graph, path 1 means the right one and path -1 means structures belong to neither funnel.

density: density of minimized crystal (g/cubic cm)

energy: lattice energy of minimized crystal (kJ/mol)

thre_energy: the lowest threshold energy in the clustered structures (kJ/mol), this could tell people at which energy barrier this structure is located, and thus the connectivity information. 

The disconnectivity diagrams can be reconstructed from this information.


Structures are included in separate .zip files (one for each energy basin from each threshold simulation) using the naming convention: (molecule)-(spacegroup)_{basin_index}.zip. Each zip file contains the set of crystal structures in .CIF format, where the file name corresponds to the uni_id listed in the .path files. Structures not belonging to a basin are not included.