QMOF Database

This repository hosts the Quantum MOF (QMOF) database as described in: https://www.cell.com/matter/fulltext/S2590-2385(21)00070-9<br>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.<br>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.<br>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https://www.cell.com/matter/fulltext/S2590-2385(21)00070-9所述的量子金属有机框架（Quantum MOF, QMOF）数据库。
有关本仓库中托管的文件、补充脚本及其他相关信息，请参阅以下GitHub仓库：https://github.com/arosen93/QMOF。
若您希望将此类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）在计算集群的计算机上运行`wget https://ndownloader.figshare.com/files/######`（其中######替换为复制的链接）；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。
本研究部分由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，基于奖项编号DE-FG02-17ER16362资助。

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（MOF）数据库，包含约16.19 GB的计算化学数据文件，主要用于密度泛函理论和材料设计研究。该数据集由学术团队维护，版本更新频繁，支持开放获取（CC BY 4.0许可），并受到美国能源部等机构资助，在计算化学和材料科学领域具有较高的使用率和关注度。