Research data supporting “Accurate Prediction of Ice Nucleation From Room Temperature Water”
Davies, Michael Benedict
Michaelides, Angelos https://orcid.org/0000-0002-9169-169X
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
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
Ice, Nucleation, Deep Learning
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.