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


No Thumbnail Available
Type
Dataset
Change log
Authors
Davies, Michael Benedict 
Fitzner, Martin 
Michaelides, Angelos  ORCID logo  https://orcid.org/0000-0002-9169-169X
Description

See 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

Version
Software / Usage instructions
This 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
Keywords
Ice, Nucleation, Deep Learning
Publisher
Sponsorship
The 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.
Relationships
Supplements: