Andrew S. Rosen,
Shaelyn M. Iyer,
Debmalya Ray,
Zhenpeng Yao,
Alán Aspuru-Guzik,
Laura Gagliardi,
Justin M. Notestein,
Randall Q. Snurr,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
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.