ClasSOMfier is a software package to classify atoms into a given number of disconnected groups (or clusters) and detect lattice defects, such as vacancies, interstitials, dislocations, voids and grain boundaries. Each cluster is formed by atoms whose atomic environment can be described by a common pattern. Unlike many methods available in the literature, where these patterns are given in advance and are associated with known lattice structures (i.e. fcc, bcc or hcp), this code implements a Kohonen network, which is based on unsupervised learning and where no information about the atomic environment has to be given in advance. ClasSOMfier accelerates the application of machine learning for cluster analysis by providing an efficient and fast code in Fortran with a user-friendly interface in Python.

中文翻译：

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ClasSOMfier：用于聚类分析和检测晶格缺陷的神经网络

ClasSOMfier 是一个软件包，用于将原子分类为给定数量的不连接组（或簇）并检测晶格缺陷，例如空位、间隙、位错、空隙和晶界。每个簇由原子组成，其原子环境可以用一个共同的模式来描述。与文献中可用的许多方法不同，这些模式是预先给出的并与已知的晶格结构（即 fcc、bcc 或 hcp）相关联，此代码实现了 Kohonen 网络，该网络基于无监督学习并且没有关于必须提前给出原子环境。ClasSOMfier 通过在 Fortran 中提供高效、快速的代码和 Python 中的用户友好界面来加速机器学习在集群分析中的应用。