Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
Warning! Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Citation: S. Attarian, C. Shen, D. Morgan, and I. Szlufarska (2025), "Best practices for fitting machine learning interatomic potentials for molten salts: A case study using NaCl-MgCl2", Computational Materials Science246, 113409. DOI: 10.1016/j.commatsci.2024.113409.
Abstract: In this work, we developed a compositionally transferable machine learning interatomic potential using atomic cluster expansion potential and PBE-D3 method for (NaCl)1-x(MgCl2)x molten salt and we showed that it is possible to fit a robust potential for this pseudo-binary system by only including data from x={0, 1/3, 2/3, 1}. We also assessed the performance of several DFT methods including PBE-D3, PBE-D4, R2SCAN-D4, and R2SCANrVV10 on unary NaCl and MgCl2 salts. Our results show that the R2SCAN-D4 method calculates the thermophysical properties of NaCl and MgCl2 with an overall modestly better accuracy compared to the other three methods.
Notes: This listing is for the NaCl-MgCl2 model referred to as "Pot_3" in the paper that used PBE_D3 data.
See Computed Properties Notes: These files were provided by Sergei Starikov on July 15, 2026. The .yaml file is the fitted potential in the original format, while the .yace file is in the LAMMPS-compatible format. The link was pulled from the paper and contains all associated potentials and training and testing data. File(s):