QMOF Database
收藏DataCite Commons2025-06-03 更新2025-05-07 收录
下载链接：
https://figshare.com/articles/dataset/QMOF_Database/13147324/15
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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: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). DOI: <sub>10.1016/j.matt.2021.02.015</sub>.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> (2022). DOI: <sub>10.1038/s41524-022-00796-6</sub>.<br>
提供机构：
figshare
创建时间：
2025-01-16
