We develop an atomic cluster expansion (ACE) interatomic potential for lithium that accurately models both
the solid and liquid phase and the corresponding melting point. The training data is obtained from 0 K density
functional theory (DFT) and finite temperature ab initio molecular dynami…
We develop an atomic cluster expansion (ACE) interatomic potential for lithium that accurately models both the solid and liquid phase and the corresponding melting point. The predicted properties for both phases are in close agreement with density functional theory (DFT) and experimental data from literature. The potential is able to capture the…
