QMOF Database

This repository hosts the Quantum MOF (QMOF) database – a dataset of quantum-chemical properties for over 14,000 metal–organic framework structures. 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. The pre-print corresponding to this work can be found at: https://doi.org/10.26434/chemrxiv.13147616. 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.

本仓库托管量子金属有机框架（Quantum MOF, QMOF）数据库——该数据集收录了超过14000种金属有机框架结构的量子化学性质数据。有关本仓库所托管的文件、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。

若需将此类文件下载至计算集群，您无需从本地机器传输，可直接通过以下步骤操作：1）右键点击所需文件的"下载"链接；2）选择"复制链接"；3）在计算集群的计算机上执行`wget https://ndownloader.figshare.com/files/######`（请将######替换为复制得到的链接）；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。

本研究对应的预印本可通过以下链接获取：https://doi.org/10.26434/chemrxiv.13147616。

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资助，资助依托纳米多孔材料基因组中心，编号为DE-FG02-17ER16362。

搜集汇总

背景与挑战

背景概述

QMOF Database是一个包含超过14,000种金属有机框架结构量子化学性质的数据集，由Andrew Rosen等人创建并得到美国能源部支持，相关信息和脚本可在GitHub仓库获取，使用遵循CC BY 4.0许可。