These softwares and databases were required,including EQeq, Openbabel, and CoRE_MOF2019 database.

The version of Open Babel is Open Babel 3.1.0, EQeq software is from https://github.com/numat/EQeq, and CoREMOF2019 files were from 2019-11-01-ASR-public_12020.csv and 2019-11-01-ASR-public_12020.tar.gz (https://zenodo.org/record/3677685)

Open Babel was used to convert data from the CoREMOF2019 database into CoRE_MOF2019_Openbabel. An EQeq_calculated file was generated for each CIF using the EQeq software. EQeq_output_cifs is a collection of all cif files output by EQeq. To make them aesthetically pleasing and user-friendly, we decided to rename all the CIF files within the original COREMOF2019 database. The newly named files correspond to the original CIF names and have the format rename_.csv.