READ ME File For 'Unobserved Cocrystal Crystal Structure Prediction Landscapes'

Dataset DOI: 10.5258/SOTON/D1470

ReadMe Author: David McDonagh (g.m.day@soton.ac.uk)

This dataset supports the thesis entitled 'Fragment-Based Energy Models and Machine Learning Methods for the Computational Study of Organic Molecular Crystals'
AWARDED BY: University of Southampton
DATE OF AWARD: 2020

This dataset contains:

Accompanying data for Chapter 6 of the thesis Fragment-Based Energy Models and Machine Learning Methods for the Computational Study of Organic Molecular Crystals by David McDonagh. 

The zip file contains .res files for the lower 5 kJ/mol of each cocrystal landscape generated in Section 6.3.1.

Files were generated using the methods described in Section 6.2.1.

Date of data collection: 01/6/2018 - 30/5/2019

Licence:

Date that the file was created: July, 2020