Atomistic Global Optimization X: A Python package for optimization of atomistic structures (2204.01451v2)

Abstract: Modelling and understanding properties of materials from first principles require knowledge of the underlying atomistic structure. This entails knowing the individual identity and position of all involved atoms. Obtaining such information for macro-molecules, nano-particles, clusters, and for the surface, interface, and bulk phases of amorphous and solid materials represents a difficult high dimensional global optimization problem. The rise of machine learning techniques in materials science has, however, led to many compelling developments that may speed up such structure searches. The complexity of the new methods have established the necessity for an efficient way of experimenting with and assembling them into global optimization algorithms. In this paper we introduce the Atomistic Global Optimization X (AGOX) framework and code, as a customizable approach to building efficient global optimization algorithms. A modular way of expressing global optimization algorithms is described and modern programming practices are used to enable that modularity in the freely available AGOX python package. Two examples of global optimization problems are analyzed: One that is computationally inexpensive which is used to showcase that AGOX enables the expression of multiple global optimization algorithms. As the other example, AGOX is used for solving a complex atomistic optimization problem for a metal-nitride nano-cluster embedded in a graphene sheet as described at the density functional theory (DFT) level.