Welcome to the MOFPRIME Database!
This is an ongoing open-access project that contains our group's DFT-calculated electromechanical properties of small biomolecular crystals, including small MOFs. We invite you to look through this database and pick crystals to grow and characterise for piezoelectric applications or mechanical testing. Are you a computational chemist? Download some cifs and let us know how your predicted values compare! Do you work with photosalient materials? Check out our in-silico stress-strain curves.
If you want your published or unpublished data uploaded to this database you can contact sarah.guerin@ul.ie and shubham.vishnoi@ul.ie. We also welcome feedback on the site's usability, as well as suggested/new functional crystal structures to be included in our ongoing materials screenings. A preprint with full methodology and discussion will be available to cite in the coming weeks if you choose to use this database for your research.
| ID |
Crystal Image |
CSD ID
|
Piezoelectric Strain Constants [pC/N] |
Elastic Constants [GPa] |
| deij |
de_1 |
de_2 |
de_3 |
de_4 |
de_5 |
de_6 |
cij |
c_1 |
c_2 |
c_3 |
c_4 |
c_5 |
c_6 |
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