RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces

With the growing demand for realistic representations of chemical structures and the advent of exascale computing, the intelligent sampling of potential energy surfaces and efficient identification of global minima have become more essential but also more feasible. Building on prior studies demonstrating the efficiency of the Artificial Bee Colony (ABC) swarm intelligence algorithm, we report a hybrid metaheuristic framework that integrates the adaptive exploration capabilities of ABC coupled with the exploitation strengths of genetic algorithms (GA) in a scalable, Python-based implementation. The resulting tool, RANGE (Robust Adaptive Nature-inspired Global Explorer), provides seamless interfaces to multiple potential energy evaluators, either directly or via widely used Python libraries, and is designed for high-performance computing environments. We describe the implementation details of RANGE and evaluate its performance, relative to ABC- or GA-alone based algorithms, on a variety of chemical systems, including molecular clusters and heterogeneous surfaces. In conclusion, our results demonstrate RANGE’s efficiency, robustness, and broad applicability in addressing challenging global optimization problems in computational chemistry and materials science.. Authors: Zhang, Difan [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division] (ORCID:0000000175302378); Makoś, Małgorzata Z. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division; Univ. of Alabama, Tuscaloosa, AL (United States)] (ORCID:0000000260155608); Rousseau, Roger [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division] (ORCID:0000000319470478); Glezakou, Vassiliki-Alexandra [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division] (ORCID:0000000160287021). DOE Contract: AC02-05CH11231; AC05-00OR22725. Subjects: Algorithms and data structure; Atomistic simulations; Catalysts and Catalysis; Computational chemistry; Evolutionary computation; Fullerenes; Isomerism; Mathematical optimization; Potential energy surfaces; Programming languages