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Computational data for "Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction"

Computational data for "Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction"
Computational data for "Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction"
Crystal structure prediction datasets and calculated energies, supporting the publication "Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction" The file CSP_cif_files.zip contains all crystal structures generated for the molecules in the publication (3,4-cyclobutylfuran, adamantane, adenine, formamide, maleic hydrazide, naphthalene, oxalic acid, tetrolic acid, triazine, urazole), within a 20 kJ/mol lattice energy window from the global minimum, separately for each molecule. The spreadsheet energy_data.xlsx contains the calculated lattice energies for all predicted crystal structures using the force field (FIT+DMA) and three fragment-corrected energy models. All crystal structures are named using a label that refers to their origin during the CSP calculations, except for those structures that are identified as matching an experimentally known crystal form. These are labelled as either "exp" or, for polymorphic systems, given the name of the polymorph (eg. "beta_polymorph").
University of Southampton
McDonagh, David
1ff4dd30-614e-484e-91b9-eef7002377a9
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636
McDonagh, David
1ff4dd30-614e-484e-91b9-eef7002377a9
Skylaris, Chris-Kriton
8f593d13-3ace-4558-ba08-04e48211af61
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636

McDonagh, David, Skylaris, Chris-Kriton and Day, Graeme (2019) Computational data for "Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction". University of Southampton doi:10.5258/SOTON/D0814 [Dataset]

Record type: Dataset

Abstract

Crystal structure prediction datasets and calculated energies, supporting the publication "Machine-Learnt Fragment-Based Energies for Crystal Structure Prediction" The file CSP_cif_files.zip contains all crystal structures generated for the molecules in the publication (3,4-cyclobutylfuran, adamantane, adenine, formamide, maleic hydrazide, naphthalene, oxalic acid, tetrolic acid, triazine, urazole), within a 20 kJ/mol lattice energy window from the global minimum, separately for each molecule. The spreadsheet energy_data.xlsx contains the calculated lattice energies for all predicted crystal structures using the force field (FIT+DMA) and three fragment-corrected energy models. All crystal structures are named using a label that refers to their origin during the CSP calculations, except for those structures that are identified as matching an experimentally known crystal form. These are labelled as either "exp" or, for polymorphic systems, given the name of the polymorph (eg. "beta_polymorph").

Spreadsheet
energy_data.xlsx - Dataset
Available under License Creative Commons Attribution.
Download (281kB)
Archive
CSP_cif_files.zip - Dataset
Available under License Creative Commons Attribution.
Download (3MB)
Text
D0814_README.txt - Text
Download (1kB)

More information

Published date: 19 February 2019

Identifiers

Local EPrints ID: 428591
URI: https://eprints.soton.ac.uk/id/eprint/428591
PURE UUID: 44e52584-9fdd-4eb5-bac1-1414e75cafa0
ORCID for Chris-Kriton Skylaris: ORCID iD orcid.org/0000-0003-0258-3433
ORCID for Graeme Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 01 Mar 2019 17:32
Last modified: 06 Mar 2019 01:33

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Contributors

Creator: David McDonagh
Creator: Graeme Day ORCID iD

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