Research Data Supporting “Medium-Density Amorphous Ice”
Davies, Michael Benedict
Salzmann, Christoph G
Michaelides, Angelos https://orcid.org/0000-0002-9169-169X
See README file for a detailed description of this dataset. It contains the simulation inputs, data, and code that support the findings of the study, along with all data and code to generate the figures.
Software / Usage instructions
This dataset can be opened using the “tar” command. For LAMMPS input files see https://lammps.sandia.gov, for Jupyter Notebooks see https://jupyter.org, for ASE see https://wiki.fysik.dtu.dk/ase/, for the confined_water python module see https://github.com/flt17/confined-water-analysis, for rings calculations see R.I.N.G.S at https://rings-code.sourceforge.net, for structure factor calculations see the Debyer software at https://debyer.readthedocs.io/en/latest/# and for VMD see https://www.ks.uiuc.edu/Research/vmd/
amorphous ice, glass, ice, molecular dynamics, water, X-ray diffraction
This work was funded by the following: Materials Chemistry Consortium grant EP/L000202, UK Materials and Molecular Modelling Hub grants EP/P020194/1 and EP/T022213/1 for access to the ARCHER, Thomas and Young supercomputers. And access to the UCL Kathleen High Performance Computing Facility (Kathleen@UCL).