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Atom based grain extraction and measurement of geometric properties

We introduce an accurate, self-contained and automatic atom based numerical algorithm to characterize grain distributions in two dimensional Phase Field Crystal (PFC) simulations. We compare the method with hand segmented and known test grain distributions to show that the algorithm is able to extract grains and measure their area, perimeter and other geometric properties with high accuracy. Four input parameters must be set by the user and their influence on the results is described. The method is currently tuned to extract data from PFC simulations in the hexagonal lattice regime but the framework may be extended to more general problems.