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

Zhang, Difan; Makoś, Małgorzata Z.; Rousseau, Roger; Glezakou, Vassiliki-Alexandra

doi:10.1063/5.0288910

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

Journal Article · Thu Oct 16 00:00:00 EDT 2025 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0288910· OSTI ID:3002156

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Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division; Univ. of Alabama, Tuscaloosa, AL (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division (CSGB); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725

OSTI ID:: 3002156

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 15 Vol. 163; ISSN 1089-7690; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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