Research Data For "Structure and Interactions at the Mg(0001)/Water Interface: An ab initio Study" Paper

This folder contains data used in the paper "Structure and Interactions at the Mg/Water Interface: An ab initio Study". Some details on the structure are as follows:

The folder "figures" contains data to create various figures in the main paper.

The folder "md_traj" contains the molecular dynamics trajectory. The file "traj.exyz" is a standard format which can be opened with various software. "traj.json" contains the same information in an in-house format used by the author. The "thermo_data.json" contains various thermodynamics properties over the simulation, such as temperatures and kinetic energies. Units are femtoseconds, Angstrom, electron-volts and Kelvin.

The folders "mg_plus_clusters"/"mg_plus_monomer"/"misc_reference_structs" contain geometries for various structures used in the paper (in *.exyz format). These also contain *.json files; these contain information on how the calculations were carried out in a format used by the author (they are small files primarily included for the benefit of the author).