This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

• dataset.xyz: Structures in xyz format for 15,869 ice structures geometry optimised using PBE-DFT in Castep (plane-wave energy cut-off of 490eV, maximum k-point spacing of 2pi * 0.07 inverse Angstrom, and on-the-fly generated ultrasoft pseudopotentials).
• properties.dat: Properties of all structures (identifier, number of atoms per unit cell, density, configurational energy, and energy with respect to the energy-density convex hull).