Uncovering the Relationship between Metal Elements and Mechanical Stability for Metal–Organic Frameworks

Assessing the mechanical robustness of metal–organic
frameworks
(MOFs) is crucial to enhance their applicability in various fields.
Although considerable research has been conducted on the relationship
between the mechanical properties of MOFs and their structural features
(such as pore size, surface area, and topology), the insufficient
exploration of metal elements has prevented researchers from fully
understanding their mechanical behavior. To plug this knowledge gap,
we constructed a database of mechanical properties for 20,342 MOFs
included in the QMOF database using molecular simulations to investigate
the impact of metal elements on mechanical stability. Through Shapley
additive explanations (SHAP) analysis, we found that Co and Ln could
enhance the structural stability of MOFs. We validated these findings
using newly generated hypothetical MOFs. Notably, we adopted an interpretable
machine learning technique to analyze the contribution of remarkably
diverse metal elements in the 20,342 MOFs to the mechanical properties
of each MOF. We anticipate that this research will serve as a valuable
tool for future studies on identifying mechanically robust MOFs suitable
for various industrial applications.