The fractal dimension of a surface allows its degree of roughness to be characterized quantitatively. However, limited effort is attempted to calculate the fractal dimension of surfaces computed from precisely known atomic coordinates from computational biomolecular and nanomaterial studies. This work proposes methods to estimate the fractal dimension of the surface of any 3D object composed of spheres, by representing the surface as either a voxelized point cloud or a mathematically exact surface, and computing its box‐counting dimension. Sphractal is published as a Python package that provides these functionalities, and its utility is demonstrated on a set of simulated palladium nanoparticle data.

中文翻译：

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Sphractal：通过盒计数算法根据精确原子坐标计算出表面的分形维数

表面的分形维数可以定量表征其粗糙度。然而，尝试计算表面分形维数的努力有限，这些表面分形维数是根据计算生物分子和纳米材料研究中精确已知的原子坐标计算得出的。这项工作提出了估计任何由球体组成的 3D 物体表面的分形维数的方法，通过将表面表示为体素化点云或数学上精确的表面，并计算其盒计数维数。Sphractal 作为提供这些功能的 Python 包发布，其实用性在一组模拟钯纳米粒子数据上得到了证明。