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: E. Ibrahim, Y. Lysogorskiy, M. Mrovec, and R. Drautz (2023), "Atomic cluster expansion for a general-purpose interatomic potential of magnesium", Physical Review Materials7(11). DOI: 10.1103/physrevmaterials.7.113801.
Abstract: We present a general-purpose parametrization of the atomic cluster expansion (ACE) for magnesium. The ACE shows outstanding transferability over a broad range of atomic environments and captures physical properties of bulk as well as defective Mg phases in excellent agreement with reference first-principles calculations. We demonstrate the computational efficiency and the predictive power of ACE by calculating properties of extended defects and by evaluating the P-T phase diagram covering temperatures up to 3000 K and pressures up to 80 GPa. We compare the ACE predictions with those of other interatomic potentials, including the embedded-atom method, an angular-dependent potential, and a recently developed neural network potential. The comparison reveals that ACE is the only model among the tested potentials that is able to predict correctly the phase diagram in close agreement with experimental observations.
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 .asi file can be used with pace/extrapolation to perform additional active learning. The link was pulled from the paper and contains training and testing data. File(s):