EAPOTc: An integrated empirical interatomic potential optimization platform for compound solids

B Yao and Z Liu and R Zhang, COMPUTATIONAL MATERIALS SCIENCE, 211, 111551 (2022).

DOI: 10.1016/j.commatsci.2022.111551

The extension of interatomic potentials from elemental solids to compound ones causes a bottleneck in atomistic simulations of multi- component solids such as intermetallic compounds and solid solutions. In contrast to several extensive tools released to construct elemental potentials, such as MEAMfit and ATOMICREX, very little software has been specifically designed for multi-component solids. Herein, we extend our recently proposed software EAPOTs (Empirical interAtomic POTentials for single elemental solids) to interatomic potentials of compound solids. This new software-termed as EAPOTc or the integrated Empirical interAtomic POTential optimization platform for compound solids-provides robust multi-level objective optimization strategies with various cross potential functions and extensive combinations of multiple targets such as energy, stress, force, and elasticity. Compatibility with published elemental potentials was also implemented in EAPOTc to ensure seamless combinations of different sources of elemental potentials by using the transformation invariance rules without reliability loss for the original elemental potentials. Similar to our EAPOTs code, a high- throughput (HT) scheme was designed based on automatic communication using first-principles code (e.g., VASP) to retrieve the derived properties based on energy, stress, force, and elasticity; in addition, multiple objective optimization procedures were included. The efficiency and flexibility of EAPOTc were critically validated and tested for various metallic and covalent compound systems, including HT implementation and applicability testing for extreme scenarios. Our software demonstrated several advantages, such as a concise and user- friendly graphical user interface, extensive compatibility between elemental potentials, robust optimization schemes, and a high degree of functional integration.

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