EAPOTs: An integrated empirical interatomic potential optimization platform for single elemental solids

Abstract The development of high-fidelity, empirical, interatomic potentials is in high demand since it determines the reliability and quality of atomistic simulations, such as molecular dynamics/statics (MD/MS) and Monte Carlo (MC) simulations; however, it is a challenging and difficult process. In this paper, we present a flexible, extensible, and user-friendly platform called EAPOTs, i.e., Empirical interAtomic POTentials for single elemental solids, which provides a graphical user interface for the routine construction, optimization, and evaluation of classical empirical interatomic potentials by integrating various potential functions, local and global optimization schemes, and flexible combinations of various targets. A high-throughput flowchart was also implemented in EAPOTs through automatic processing of model construction with various modifications, data delivery, and retrieval with first-principles calculations, alongside highly efficient batches of operations. In addition, EAPOTs also realized multiple combinations of “energy-stress-force-elasticity” and multi-level, objective optimization schemes, which ensured that the fitting strategy could meet the demands of different simulation scenarios. Compared with other similar software, such as POTFIT, MEAMfit, and ATOMICREX, this software exhibited a series of advantages, such as a more maneuverable and concise graphical user interface, richer potential function forms, more robust optimization schemes, and a higher degree of functional integration. To demonstrate its efficiency and flexibility, the software was critically validated by several evaluations and tests on various elemental metallic and covalent solids, including high-throughput construction, extreme scenarios, and tunable targets, which provided guidance and confidence for its broad applications in atomistic simulations as a core component.

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