colabfit/JARVIS_QMOF

JARVIS QMOF数据集是JARVIS数据库的一部分，该数据库是一个用于各种综合模拟的联合自动化仓库。这个数据集包含了量子金属-有机框架（QMOF）的数据配置，含有超过14000个实验合成的MOFs的量子化学性质。QMOF中的数据是经过筛选的“DFT-ready”数据，已过滤掉缺失、重叠、未键合或删除的原子，以及其他文献中提到的问题结构。数据是通过使用VASP软件的高通量DFT工作流程，在PBE-D3(BJ)理论级别生成的。JARVIS是一套为应对当前材料设计挑战而构建的工具和收集的数据集。

The JARVIS_QMOF dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the Quantum Metal-Organic Frameworks (QMOF) dataset, comprising quantum-chemical properties for more than 14,000 experimentally synthesized MOFs. The data in QMOF are DFT-ready, filtered to remove missing, overlapping, unbonded, or deleted atoms, along with other problematic structures commented on in the literature. The data were generated via a high-throughput DFT workflow at the PBE-D3(BJ) level of theory using VASP software. JARVIS is a suite of tools and collected datasets built to address current materials design challenges.