QMOF Database

This repository hosts the Quantum MOF (QMOF) database as described in: https://doi.org/10.1016/j.matt.2021.02.015. 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https://doi.org/10.1016/j.matt.2021.02.015中所述的量子金属有机框架（Quantum MOF, QMOF）数据库。有关本仓库中所托管文件、补充脚本及其他相关信息的详细说明，请参阅下述GitHub仓库：https://github.com/arosen93/QMOF。若您需将此类文件下载至计算集群，可无需从本地设备传输文件，具体操作步骤如下：1) 右键点击目标文件的“下载”链接；2) 选择“复制链接”；3) 在计算集群节点上执行命令`wget https://ndownloader.figshare.com/files/######`（将######替换为复制的链接）；4) 下载完成后，为文件添加适配的扩展名，再按常规流程解压即可。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，以编号DE-FG02-17ER16362的项目资助。

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，基于密度泛函理论计算构建，提供约16.36 GB的原始数据文件，包括结构信息和VASP计算文件。该数据集由研究团队创建并持续更新（最新版本为Version 18），专注于计算化学、材料设计和物理性质研究，适用于理论化学和材料科学领域的分析应用。