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mofid_search.md

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Searching Tips

MOFid

Consider this scenario: you want to find MOF-5 (also known as IRMOF-1) in the QMOF Database (or any other MOF database for that matter!) but don't know which entry it corresponds to. One way to find the MOF that you're looking for is to take advantage of a tool called MOFid. The MOFid code can generate a unique identifier for a given MOF structure. MOFid information is made publicly available with each structure in the QMOF Database, most structures on MOFDB, and the 2019 CoRE MOF Database (see the supporting information here). I outline a typical procedure below:

  1. Download the CIF of the desired MOF from the internet (e.g. from the original source publication). An example CIF for MOF-5 is here.
  2. Calculate its unique MOFid/MOFkey using the ID Tool by simply uploading the structure and hitting submit. Please read the tips on the MOFid webpage carefully.
  3. Copy down the MOFid and/or MOFkey information. The MOFkey for MOF-5 is Zn.KKEYFWRCBNTPAC.MOFkey-v1.pcu.
  4. Look for the MOFid/MOFkey in the database of your choosing. For the QMOF Database, we provide the MOFids/MOFkeys for every structure, so you can search the qmof.json file provided with the QMOF Database for any entries with the obtained MOFkey (or MOFid). The hits returned for MOF-5 are: LISBIZ_FSR, MIBQAR_FSR, SAHYIK_FSR, SAHYOQ_FSR , XOKHAH_FSR, and so on (this is a very popular MOF). If you are using a MOF Database that doesn't have MOFids/MOFkeys pre-computed, you can calculate them in a high-throughput mode using the MOFid Python interface.
  5. If there are multiple options, take the one you like. In the case of the QMOF Database, I would generally recommend the structure with the lowest energy (per atom), if there are any appreciable differences.