HEX：高压元素晶体数据库，一个完整的数据库
HEX: High-pressure Elemental Xstals, a complete Database
AI总结：
本文介绍HEX数据库，收录前57种元素在0-300 GPa下的基态晶体结构，结合实验与密度泛函理论预测，验证了98%情况下从头算方法的准确性。
摘要：
本文介绍了HEX（高压元素晶体）数据库，这是一个包含元素周期表前57种元素（从氢到镧）在0、100、200和300 GPa压力下基态晶体结构的完整数据库。HEX旨在通过汇编所有可获得的元素在高压下的实验信息，并补充基于密度泛函理论的精确进化晶体结构预测运行结果，为高压研究提供统一参考。除了提供急需的参考外，我们的工作还作为当前从头算方法在晶体结构预测中准确性的基准。我们发现，在可获得实验信息的98%的情况下，从头算晶体结构预测产生的结构要么与实验结构一致，要么在300 K内焓简并。主要手稿包含合成表格和图形，而所有结构的晶体学信息文件（cif）将在论文发表后于figshare在线存储库中提供。
英文摘要：
This paper introduces the HEX (High-pressure Elemental Xstals) database, a complete database of the ground-state crystal structures of the first 57 elements of the periodic table, from H to La, at 0, 100, 200 and 300 GPa. HEX aims to provide a unified reference for high-pressure research, by compiling all available experimental information on elements at high pressure, and complementing it with the results of accurate evolutionary crystal structure prediction runs based on Density Functional Theory. Besides offering a much-needed reference, our work also serves as a benchmark of the accuracy of current ab-initio methods for crystal structure prediction. We find that, in 98 % of the cases in which experimental information is available, ab-initio crystal structure prediction yields structures which either coincide or are degenerate in enthalpy to within 300 K with experimental ones. The main manuscript contains synthetic tables and figures, while the Crystallographic Information File (cif) for all structures will be available on a figshare online repository when the paper will be published.
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