/PhaseEquilibriumWaterIceSCAN

Input files to reproduce the results of the paper: Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional

Primary LanguageShell

Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional

Pablo M. Piaggi, Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti, and Roberto Car

J. Chem. Theory Comput. 17, 5, 3065–3077 (2021)

DOI arXiv plumID:21.002

Input files to reproduce the results of the paper.

  • CoexistenceSimulations: LAMMPS input files to run coexistence simulations of liquid water-ice Ih and liquid water-ice Ic, using the neural network potential (NNP) and TIP4P/Ice.
  • Crystallization: LAMMPS + PLUMED files to run crystallization simulations of ice Ih and Ic in the isothermal and multithermal ensembles.
  • EnthalpyDifferenceIces0K: LAMMPS input files to calculate enthalpies at 0 K of ice Ih and ice Ic at 0 K using the NNP and TIP4P/Ice. QuantumEspresso input files to perform SCAN calculations. Initial configurations of 30 different proton configurations are included.
  • MultithermalSimulations: LAMMPS + PLUMED input files to run multithermal simulations of liquid water, ice Ih, and ice Ic.
  • NNP-DeePMD-model: DeePMD NNP frozen model. The file inside this folder is needed to run all calculations using the NNP.
  • Reweight: Example of input files to perform reweighting using SCAN energies of configurations obtained from a trajectory driven by the NNP.

If you have questions send me an email to ppiaggi at princeton.edu