QMOF Database

This repository hosts the Quantum MOF (QMOF) database as described in: https://www.cell.com/matter/fulltext/S2590-2385(21)00070-9 Please refer to the following GitHub repository for a description of the files hosted here, supplemental scripts, and other related information:https://github.com/arosen93/QMOF. If you are looking to download any of these files to a compute cluster, you can avoid transferring them from your local machine by instead: 1) right-clicking the "download" link for the file you want; 2) selecting "copy link"; 3) running `wget https://ndownloader.figshare.com/files/######` (where this is the copied link) on the computer cluster; 4) after it downloads, renaming the file with the appropriate extension and unpacking it as usual. This work was supported in part by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences through the Nanoporous Materials Genome Center under Award Number DE-FG02-17ER16362.

本仓库托管如文献所述的量子金属有机框架（Quantum MOF, QMOF）数据库，相关文献详见：https://www.cell.com/matter/fulltext/S2590-2385(21)00070-9。有关本仓库内所托管文件、补充脚本及其他相关信息的详细说明，请参阅以下GitHub仓库：https://github.com/arosen93/QMOF。若您希望将本仓库内的任意文件下载至计算集群，可无需从本地机器传输文件，具体操作步骤如下：1) 右键点击所需文件的“下载”链接；2) 选择“复制链接”；3) 在计算集群上运行命令`wget https://ndownloader.figshare.com/files/######`（其中######替换为您复制的链接）；4) 下载完成后，为文件添加合适的扩展名，并按常规方式解压。本研究部分受美国能源部基础能源科学办公室化学科学、地球科学与生物科学分部通过纳米多孔材料基因组中心（Nanoporous Materials Genome Center）资助，项目编号为DE-FG02-17ER16362。

搜集汇总

背景与挑战

背景概述

QMOF Database是一个量子金属有机框架数据库，包含超过16GB的计算化学数据，主要用于金属有机框架的理论研究和材料设计。该数据集基于密度泛函理论计算，支持开放获取（CC BY 4.0许可证），并提供了详细的GitHub仓库和相关论文引用。