QMOF Database
收藏DataCite Commons2025-12-02 更新2026-04-25 收录
下载链接：
https://figshare.com/articles/dataset/QMOF_Database/13147324/18
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资源简介：
This repository hosts the Quantum MOF (QMOF) Database. See the corresponding documentation for information on how to download other files and data.If you use or wish to cite the QMOF Database, please refer to the following publications. Both should be cited if you are using the dataset with 20k+ structures.A.S. Rosen, S.M. Iyer, D. Ray, Z. Yao, A. Aspuru-Guzik, L. Gagliardi, J.M. Notestein, R.Q. Snurr. "Machine Learning the Quantum-Chemical Properties of Metal–Organic Frameworks for Accelerated Materials Discovery", <i>Matter</i>, <b>4</b>, 1578-1597 (2021).A.S. Rosen, V. Fung, P. Huck, C.T. O'Donnell, M.K. Horton, D.G. Truhlar, K.A. Persson, J.M. Notestein, R.Q. Snurr. "High-Throughput Predictions of Metal–Organic Framework Electronic Properties: Theoretical Challenges, Graph Neural Networks, and Data Exploration," <i>npj Comput. Mat.</i>, <b>8</b>, 195 (2022).<br>
提供机构：
figshare
创建时间：
2025-11-15
