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nanoSCULPT – creating atomistic configurations of arbitrary 3D volumes

nanoSCULPT is a tool/methodology to generate complex and realistic structures for atomistic simulations. In general, nanoSCULPT can be used to fill any arbitrary 3D shape, like the teddy bear above, with atoms. Ideally, such 3D shapes can be obtained directly from experimental investigations, like e.g. atom probe tomography or through digitization of experimental micrographs.

The generated atomistic structures can by used as initial configurations for subsequent atomistic, i.e. molecular statics and dynamics, simulations. Typically, nanoSCULPT can be used to generate atomistic configurations of nanostructured polycrystalline materials. An example of such a configuration obtained by means of Voronoi tessellation is shown below.

nanoSCULPT is hosted as a git repository on bitbucket. Please visit the nanoSCULPT wiki for more details on the tool, its usage and examples.

If you are interested in using nanoSCULPT, please send an E-Mail to