QMOF Database
收藏DataCite Commons2025-06-01 更新2024-07-28 收录
下载链接：
https://figshare.com/articles/dataset/QMOF_Database/13147324/14
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资源简介：
This repository hosts the Quantum MOF (QMOF) database as described in: https://doi.org/10.1016/j.matt.2021.02.015.
IMPORTANT NOTE:
Please visit https://materialsproject.org/mofs, which is the landing page for the QMOF Database and contains further information about this dataset.
See the documentation for information on how to download other files and data: https://materialsproject.gitbook.io/materials-project-public-docs/methodology/mof-explorer/downloading-the-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", <em>Matter</em>, <strong>4</strong>, 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," <em>npj Comput. Mat.</em> (2022). DOI: <sub>10.1038/s41524-022-00796-6</sub>.
提供机构：
figshare
创建时间：
2021-12-09
