TREXIO files used for the validation tests in the paper entitled 'TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods'.

The TREXIO files used for the validation tests in the paper entitled TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods. The detail about the TREXIO library is described in the JCP article [J. Chem. Phys. 158, 174801 (2023)] and the GitHub repository [https://github.com/TREX-CoE/trexio]. The TREXIO files were generated using TREXIO version 2.3.2 (and the corresponding Python API version 1.3.2).本数据集所使用的TREXIO文件，用于题为《TurboGenius：面向从头算量子蒙特卡洛方法高通量计算的Python工具包》的论文中的验证测试。有关TREXIO库的详细信息，可参阅发表于《Journal of Chemical Physics》（简称JCP）的论文[J. Chem. Phys. 158, 174801 (2023)]及其GitHub开源仓库[https://github.com/TREX-CoE/trexio]。本数据集的TREXIO文件均通过TREXIO 2.3.2版本（及其配套Python应用程序接口1.3.2版本）生成。