Machine learning and data mining coupled with molecular modeling have become powerful tools for materials discovery. Metal-organic frameworks (MOFs) are a rich area for this due to their modular construction and numerous applications. Here, we make data from several previous large-scale studies in MOFs and zeolites from our groups (and new data for N2 and Ar adsorption in MOFs) easily accessible in one place. The database includes over 3 million simulated adsorption data points for H2, CH4, CO2, Xe, Kr, Ar, and N2 in over 160 000 MOFs and zeolites, textural properties like pore sizes and surface areas, and the structure file for each material. We include metadata about the Monte Carlo simulations to enable reproducibility. The database is searchable by MOF properties, and the data are stored in a standardized JSON format that that is interoperable with the NIST adsorption database. We also identify several MOFs that meet high performance targets for multiple applications, such as high storage capacity for both hydrogen and methane or high CO2 capacity plus good Xe/Kr selectivity. Here, by providing this data publicly, we hope to facilitate machine learning studies on these materials, leading to new insights on adsorption in MOFs and zeolites.
Bobbitt, N. Scott, et al. "MOFX-DB: An Online Database of Computational Adsorption Data for Nanoporous Materials." Journal of Chemical and Engineering Data, vol. 68, no. 2, Jan. 2023. https://doi.org/10.1021/acs.jced.2c00583
Bobbitt, N. Scott, Shi, Kaihang, Bucior, Benjamin J., Chen, Haoyuan, Tracy-Amoroso, Nathaniel, Li, Zhao, Sun, Yangzesheng, Merlin, Julia H., Siepmann, J. Ilja, Siderius, Daniel W., & Snurr, Randall Q. (2023). MOFX-DB: An Online Database of Computational Adsorption Data for Nanoporous Materials. Journal of Chemical and Engineering Data, 68(2). https://doi.org/10.1021/acs.jced.2c00583
Bobbitt, N. Scott, Shi, Kaihang, Bucior, Benjamin J., et al., "MOFX-DB: An Online Database of Computational Adsorption Data for Nanoporous Materials," Journal of Chemical and Engineering Data 68, no. 2 (2023), https://doi.org/10.1021/acs.jced.2c00583
@article{osti_2311791,
author = {Bobbitt, N. Scott and Shi, Kaihang and Bucior, Benjamin J. and Chen, Haoyuan and Tracy-Amoroso, Nathaniel and Li, Zhao and Sun, Yangzesheng and Merlin, Julia H. and Siepmann, J. Ilja and Siderius, Daniel W. and others},
title = {MOFX-DB: An Online Database of Computational Adsorption Data for Nanoporous Materials},
annote = {Machine learning and data mining coupled with molecular modeling have become powerful tools for materials discovery. Metal-organic frameworks (MOFs) are a rich area for this due to their modular construction and numerous applications. Here, we make data from several previous large-scale studies in MOFs and zeolites from our groups (and new data for N2 and Ar adsorption in MOFs) easily accessible in one place. The database includes over 3 million simulated adsorption data points for H2, CH4, CO2, Xe, Kr, Ar, and N2 in over 160 000 MOFs and zeolites, textural properties like pore sizes and surface areas, and the structure file for each material. We include metadata about the Monte Carlo simulations to enable reproducibility. The database is searchable by MOF properties, and the data are stored in a standardized JSON format that that is interoperable with the NIST adsorption database. We also identify several MOFs that meet high performance targets for multiple applications, such as high storage capacity for both hydrogen and methane or high CO2 capacity plus good Xe/Kr selectivity. Here, by providing this data publicly, we hope to facilitate machine learning studies on these materials, leading to new insights on adsorption in MOFs and zeolites.},
doi = {10.1021/acs.jced.2c00583},
url = {https://www.osti.gov/biblio/2311791},
journal = {Journal of Chemical and Engineering Data},
issn = {ISSN 0021-9568},
number = {2},
volume = {68},
place = {United States},
publisher = {American Chemical Society},
year = {2023},
month = {01}}
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2149https://doi.org/10.1098/rsta.2018.0220