Research data supporting “Accurate Prediction of Ice Nucleation From Room Temperature Water”
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
Format
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
Relationships
Publication Reference: https://doi.org/10.1073/pnas.2205347119
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.
Identifiers
This record's DOI: https://doi.org/10.17863/CAM.81078
Rights
Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
Licence URL: https://creativecommons.org/licenses/by-nc-sa/4.0/
Statistics
Total file downloads (since January 2020). For more information on metrics see the
IRUS guide.
Except where otherwise noted, this item's licence is described as Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)