Three-dimensional lattices are fundamental to solid-state physics. The description of a lattice with an atomic basis constitutes the necessary information to predict solid phase properties and evolution. Here, we present an algorithm for systematically exploring crystallographic phase space. Coupled with ab initio techniques, such as density functional theory, this algorithm offers an approach for exploring and tuning materials behavior, with a broad range of potential applications: particularly martensitic phase transformations and materials stability.

中文翻译：

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晶体图：通用晶格和基础形式，能够有效、离散地探索晶体相空间

三维晶格是固态物理学的基础。对具有原子基础的晶格的描述构成了预测固相性质和演化的必要信息。在这里，我们提出了一种系统地探索晶体相空间的算法。与密度泛函理论等从头计算技术相结合，该算法提供了一种探索和调整材料行为的方法，具有广泛的潜在应用：特别是马氏体相变和材料稳定性。