Molecular Dynamics

<b>Example input and output files:</b><b> </b>Density functional theory-based molecular dynamics simulations using VASP (located in the directory labeled "1_Two_phase_simulations"); Gibbs energy calculations using i-PI interfaced with both VASP and LAMMPS (located in the directory labeled "2_Thermodynamic_integration").<b>Code availability:</b><b> </b>Density functional theory calculations were performed using VASP which is proprietary software available for purchase (at https://www.vasp.at). Classical molecular dynamics simulations were performed with LAMMPS (https://www.lammps.org). Thermodynamic integration was performed using i-PI (https://ipi-code.org) interfaced with both VASP and LAMMPS.