Modelling and understanding properties of materials from first principles require knowledge of the underlyingatomistic structure. This entails knowing the individual chemical identity and position of all atoms involved.Obtaining such information for macro-molecules, nano-particles, clusters, and for the surface, interface, andbulk phases of amorphous and solid materials represents a difficult high-dimensional global optimizationproblem. The rise of machine learning techniques in materials science has, however, led to many compellingdevelopments that may speed up structure searches. The complexity of such new methods has prompted aneed for an efficient way of assembling them into global optimization algorithms that can be experimentedwith. In this paper, we introduce the Atomistic Global Optimization X (AGOX) framework and code, asa customizable approach that enables efficient building and testing of global optimization algorithms. Amodular way of expressing global optimization algorithms is described and modern programming practicesare used to enable that modularity in the freely available AGOX python package. A number of examplesof global optimization approaches are implemented and analyzed. This ranges from random search andbasin-hopping to machine learning aided approaches with on-the-fly learnt surrogate energy landscapes. Themethods are show-cased on problems ranging from supported clusters over surface reconstructions to largecarbon clusters and metal-nitride clusters incorporated into graphene sheets.

We describe a local surrogate model for use in conjunction with global structure search methods. The model follows the Gaussian approximation potential formalism and is based on a the smooth overlap of atomic positions descriptor with sparsification in terms of a reduced number of local environments using mini-batch $k$-means. The model is implemented in the Atomistic Global Optimization X framework and used as a partial replacement of the local relaxations in basin hopping structure search. The approach is shown to be robust for a wide range of atomistic system including molecules, nano-particles, surface supported clusters and surface thin films. The benefits in a structure search context of a local surrogate model are demonstrated. This includes the ability to benefit from transfer learning from smaller systems as well as the possibility to perform concurrent multi-stoichiometry searches.