原标题：npj: 高效识别晶体结构的软件：一日看尽长安花
npj: 高效识别晶体结构的软件：一日看尽长安花
近年来，在线资源库的快速发展使这一问题变得更加严重。区分不同的晶体化合物变得越来越困难，导致以前研究的材料重复出现，不仅阻碍了数据库的多样性，还浪费了宝贵的计算和实验资源。众多的晶体几何形状和复杂的结构参数使得人工检测方法非常繁琐和困难。寻找结构类型的一个主要复杂因素是晶体的非标准表示。
作者在用户手册中提供了命令行和Python接口，便于将其纳入用户工作流程。将这些程序应用于AFLOW-ICSD资源库，从60,000多个ICSD条目中发现了大约15,000个原型，用来表示34,000多个不同的化合物。总的来说，XtalFinder是一个寻找原型和比较晶体几何形状的多功能工具。
AFLOW-XtalFinder: a reliable choice to identify crystalline prototype
David Hicks, Cormac Toher, Denise C. Ford, Frisco Rose, Carlo De Santo, Ohad Levy, Michael J. Mehl & Stefano Curtarolo
The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures. The open-source AFLOW-XtalFinder package was developed to solve this problem. It symbolically maps structures into standard designations following the AFLOW Prototype Encyclopedia and calculates the internal degrees of freedom consistent with the International Tables for Crystallography. To ensure uniqueness, structures are analyzed and compared via symmetry, local atomic geometries, and crystal mapping techniques, simultaneously grouping them by similarity. The software (i) distinguishes distinct crystal prototypes and atom decorations, (ii) determines equivalent spin configurations, (iii) reveals compounds with similar properties, and (iv) guides the discovery of unexplored materials. The operations are accessible through a Python module ready for workflows, and through command line syntax. All the 4+ million compounds in the AFLOW.org repositories are mapped to their ideal prototype, allowing users to search database entries via symbolic structure-type. Furthermore, 15,000 unique structures — sorted by prevalence — are extracted from the AFLOW-ICSD catalog to serve as future prototypes in the Encyclopedia.
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