Repository logo
 

Research data supporting “Accurate Prediction of Ice Nucleation From Room Temperature Water”

Simple item page
cam.depositDate2022-02-04
datacite.contributor.supervisorMichaelides, Angelos
datacite.issupplementto.doi10.1073/pnas.2205347119
datacite.issupplementto.urlhttps://www.repository.cam.ac.uk/handle/1810/339626
dc.contributor.authorDavies, Michael Benedict
dc.contributor.authorFitzner, Martin
dc.contributor.authorMichaelides, Angelos
dc.contributor.orcidMichaelides, Angelos [0000-0002-9169-169X]
dc.date.accessioned2022-07-14T15:27:54Z
dc.date.available2022-07-14T15:27:54Z
dc.date.updated2022-02-04T19:41:41Z
dc.descriptionSee README file for a detailed description of this dataset. It contains all the simulation inputs, data, and code that support the findings of the study, along with the IcePic model. There are 8 subdirectories. The python code is contained within the IcePic/ directory, which has also been made available (without the underlying data present here) at: https://github/mbdavies13/IcePic
dc.description.sponsorshipThe Materials Chemistry Consortium (Grant EP/L000202) and the UK Materials and Molecular Modelling Hub (Grants EP/P020194/1 and EP/T022213/1) for access to the ARCHER, Thomas, and Young supercomputers. The University College London Myriad (Myriad@UCL) facilities; the London Centre for Nanotechnology Salviati and Centurion facilities.
dc.formatThis dataset can be opened using the “tar” command. For LAMMPS input files see https://lammps.sandia.gov. For GROMACS input files see https://www.gromacs.org
dc.identifier.doi10.17863/CAM.81078
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/339109
dc.publisher.departmentDepartment of Chemistry
dc.rightsAttribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by-nc-sa/4.0/
dc.subjectIce
dc.subjectNucleation
dc.subjectDeep Learning
dc.titleResearch data supporting “Accurate Prediction of Ice Nucleation From Room Temperature Water”
dc.typeDataset
dcterms.format.tar.gz
pubs.licence-display-nameApollo Repository Deposit Licence Agreement
pubs.licence-identifierapollo-deposit-licence-2-1
rioxxterms.licenseref.urihttps://creativecommons.org/licenses/by-nc-sa/4.0/
rioxxterms.typeOther

Files

Original bundle
Now showing 1 - 1 of 1
No Thumbnail Available
Name:
IcePic_Repo.tar.gz
Size:
6.2 GB
Format:
Licence
https://creativecommons.org/licenses/by-nc-sa/4.0/
Download

Collections

Research Data - Chemistry