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IWCSEC is an effective tool to calculate surface energies from the geometric data of particle shapes
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IWCSEC: Inverse Wulff Construction Surface Energy Calculation === A brief introduction to the library IWCSEC is a library for calculating surface energies that corresponds to Wulff shapes. Most programs that implement Wulff construction require surface energies as their input parameters. For most cases, surface energies are unknown: they are difficult to measure experimentally, and difficult to calculate computationally. Particle shapes are much easier to be observed and quantified (to obtain edge lengths or surface areas). The IWCSEC library uses experimentally observed particle shapes as inputs and calculates surface energies. The surface energies are useful parameters for materials models that involve surfaces. === Installation and usage Most of the functions are written in Python; some speed-critical functions are implemented in C. The C code by compilation generates a Python-callable extension module. The library contains a collection of functions that can be called in other Python programs. Alternatively, we have written a demonstration program that is to be used interactively. === Installation The library includes an extention module writen in the C programming language. You will first use the following command to compile geometry.c into cgeometry.so: python setup.py build The compiled module is in ./build/lib.???/ directory. You will need to copy it to the current directry, such that it can be imported properly.
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IWCSEC is an effective tool to calculate surface energies from the geometric data of particle shapes
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