Like the categories of toxicity used in the ML model development, we classified metal centers as potentially safe, toxic, or fatal (Figure ). Silver (Ag), magnesium (Mg), aluminum (Al), potassium (K), calcium (Ca), scandium (Sc), gallium (Ga), rubidium (Rb), strontium (Sr), yttrium (Y), zirconium (Zr), palladium (Pd), cesium (Cs), hafnium (Hf) and bismuth (Bi) have been identified as potentially safe metal centers. With these metallic centers we screened the non-disordered MOF subsetcontaining over 86,000 entriesof the CSD. We appreciate that, in many cases, due to exceptional properties, researchers are persuaded to use MOFs with metallic centers outside the list of metals considered here. However, our goal here is to find the safest possible MOFs. In our initial screening, we compiled the crystallographic information files (CIFs) of MOFs containing these metals of interestwhich were then screened in a high-throughput manner, described in Scheme 1, and discussed further in Supporting Information, Section S1. Here, it was necessary to deconstruct the MOF structures, to find their respective building blocks. For this, we leveraged the moffragmentor library developed by Jablonka et al., which uses a structure graph analysis to identify the building blocks. We passed the compiled list of MOF structures through this library in a high-throughput manner to extract the organic linkers of only those MOFs that have metal centers of interest in the present context, discarding the rest. For example, Fe-centered or Cu-centered MOFs containing Pd in their structure were excluded from consideration. Also in some cases, where the organic linkers used are highly complex, we were not able to successfully fragment the structure. The fragmentation procedure gave us 5,178 MOF linkers.