The trained NNIP potentials were used in Large Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) via the interface with DeePMD-kit. The NNIP-based molecular dynamics (NNMD) simulations allow for simulating larger simulation cell parameters that are required to gain sufficient resolution at Q ∼ 1 Å -1 . For this purpose, the cell parameters of 20.33 Å and 20.66 Å were chosen for NNMD simulations of FLiBe at 510 °C and 700 °C, respectively, comprising 728 atoms (208 Li, 104 Be, 416 F), and corresponding to liquid densities of 2.0314 g/mL and 1.937 g/mL, respectively. During NNMD simulations, at least 2 ns simulations were performed using 2 fs time steps employing Nosé-Hoover thermostat 67 in constant volume ensemble (NVT). Periodic boundary conditions were maintained in all three directions. After 0.5 ns of equilibration, trajectories longer than 1.5 ns were used to study radial distribution functions as well as to perform structure factor calculations. More details on the analysis are provided in the following sections.