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FE2AT: finite-element informed atomistic simulations

Atomistic simulations play an important role in advancing our understanding of the mechanical properties of materials. Currently, most atomistic simulations are performed using relatively simple geometries under homogeneous loading conditions, and a significant amount of the computational time is spent calculating the elastic response of the material, while the focus of the studies lies usually on the mechanisms of plastic deformation and failure.

FE2AT is a simple but versatile approach that uses finite element calculations to provide appropriate initial and boundary conditions for atomistic simulations. FE2AT thus allows to forgo the simulation of large parts of the elastic loading process, even in the case of complex sample geometries and loading conditions. FE2AT is open source and can be used in combination with different atomistic simulation codes and methods.

FE2AT is hosted as a git repository on bitbucket. Please visit the FE2AT wiki for more details on the tool, its usage and examples. If you are interested in using the program, please send an email to If you are interested in the usage of the program, please send an email to