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

Input files to reproduce the results of the article "Phase equilibrium of water with hexagonal and cubic ice using the SCAN functional". This is a summary of the contents of each folder:

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.