A new Python code for the automated generation of realistic bulk calcium silicate hydrate (C-S-H) structures is introduced. The code was used to generate 400 structures with Ca/Si of 1.3, 1.5, 1.7, and 1.9. The generated structures are in excellent agreement with experimentally measured C-S-H properties (Ca/Si, 2H/Si, MCL, Si-OH/Si, and Ca-OH/Ca). Molecular dynamics was used to simulate the structures, which were then investigated for their structural features and energetic stability. The results indicate very similar short-range ordering and energetic stability between all 400 structures. Finally, it is shown how computational C-S-H models can be used to understand the experimentally measured pair distribution functions. The code, named pyCSH, is available as open source under GPL-2 license at GitHub and .

中文翻译：

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pyCSH：批量 C-S-H 的自动原子级结构生成及其内在性质的研究


引入了新的 Python 代码，用于自动生成真实的散装硅酸钙水合物 (C-S-H) 结构。该代码用于生成 400 个 Ca/Si 为 1.3、1.5、1.7 和 1.9 的结构。生成的结构与实验测量的 C-S-H 性质（Ca/Si、2H/Si、MCL、Si-OH/Si 和 Ca-OH/Ca）非常一致。使用分子动力学来模拟结构，然后研究其结构特征和能量稳定性。结果表明所有 400 个结构之间的短程有序性和能量稳定性非常相似。最后，展示了如何使用计算 C-S-H 模型来理解实验测量的对分布函数。该代码名为 pyCSH，可在 GitHub 和 .