Published December 8, 2025
| Version v1
Dataset
Open
metal organic frameworks mace-mp-mof0
- 1. Science and Technology Facilities Council, Scientific Computing
- 2. Department of Materials Science and Engineering, University of California, Berkeley, CA, USA
Description
Data and models from
Elena, A.M., Kamath, P.D., Jaffrelot Inizan, T. et al. Machine learned potential for high-throughput phonon calculations of metal—organic frameworks. npj Comput Mater 11, 125 (2025). https://doi.org/10.1038/s41524-025-01611-8
Files
127 Curated Dataset.zip
Files
(879.8 kB)
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md5:01f79321d91ea9cc9fb3a3e7f3d74dad
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md5:dee7fe0a5990e985d7851fb5c3719932
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Additional details
Identifiers
Dates
- Accepted
-
2025-12-08uploaded
Domain Specific Metadata
| Property | Value |
|---|---|
| Property Types | energy, forces, stress |
| Provenance | atomate |
| Calculation Level | dft pbe+d3 |
| Number Of Configurations | 4000 |