Repository logo

Research data supporting “Routes To Cubic Ice Through Heterogeneous Nucleation”

No Thumbnail Available



Change log


Michaelides, Angelos  ORCID logo
Davies, Michael Benedict 
Fitzner, Martin 


See README file for a detailed description of this dataset. It contains all input files to generate the trajectories, along with all data and code to generate the figures, and analysis code for the water contact-layer and substrate similarity calculations. There are six subdirectories:

  1. structures: Database of systems simulated
  2. lammps: LAMMPS input files for simulations
  3. sw: stillinger-weber files for LAMMPS simulations
  4. displace: Database of systems simulated for “robustness” test under random displacement
  5. xy_analysis: code for two-dimensional structure and similarity calculations
  6. data_and_plotting: data and code to recreate plots in the paper


Software / Usage instructions

This dataset can be opened using the “tar” command. For LAMMPS input files see, and for Jupyter Notebooks see


nucleation, ice, polymorphism, molecular dynamics


University College London Grace (Grace@UCL), Myriad (Myriad@UCL) and Legion (Legion@UCL) facilities; the London Centre for Nanotechnology Salviati and Centurion facilities; the ARCHER UK National Supercomputing Service through the Materials Chemistry Consortium through Engineering & Physical Sciences Research Council (EPSRC) (UK) Grant EP/L000202; and the UK Materials and Molecular Modeling Hub, which is partially funded by EPSRC (EP/P020194/1 and EP/T022213/1).