Supplemental materials for:
"Nuclear Quantum Effects on the Electronic Structure of Water and Ice"
Margaret Berrens, Arpan Kundu, Marcos F. Calegari Andrade, Tuan Anh Pham, Giulia Galli, Davide Donadio


Content:

1)Elec_Struc:
In each folder is an example input file for each of the electronic structure calcalculations carried out in this work. The input file specifies if that file was used for an ice system or a water system. The necessary psuedopotnetial files are also included. 

2)MD_simulations:
The configurations for the water and ice systems are included as xyz files in the correct format needed for i-pi. In the DNNP and NEP folders contain the potential files needed to run the MD simulations with the MLP's. In the i-pi folder contains the i-pi input files with the correct GLE matrices to run PIGLET runs. The lammps input files are also included to run lammps runs in conjunction with i-pi with the respective MLP's. Users need to ensure that they have installed lammps with NEP and DeepMD capabilities. The lammps input files can be modified to run the classical MD simulations with the respective MLP files.