JARVIS_QMOF
收藏DataCite Commons2024-03-28 更新2025-04-09 收录
下载链接：
https://materials.colabfit.org/id/DS_221svb9fxfk7_0
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资源简介：
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 >14,000 experimentally synthesized MOFs. QMOF contains "DFT-ready" data: filtered to remove omitted, overlapping, unbonded or deleted atoms, along with other kinds of problematic structures commented on in the literature. Data were generated via high-throughput DFT workflow, at the PBE-D3(BJ) level of theory using VASP software. JARVIS is a set of tools and collected datasets built to meet current materials design challenges.
提供机构：
ColabFit
创建时间：
2024-03-28
