DFT Databases

Open Catalyst 2020

https://opencatalystproject.org/

tmQM

https://pubs.acs.org/doi/10.1021/acs.jcim.0c01041

https://github.com/bbskjelstad/tmqm

QMOF

https://chemrxiv.org/articles/preprint/Machine_Learning_the_Quantum-Chemical_Properties_of_Metal_Organic_Frameworks_for_Accelerated_Materials_Discovery_with_a_New_Electronic_Structure_Database/13147616

https://github.com/arosen93/QMOF

https://figshare.com/articles/dataset/QMOF_Database/13147324

NIST Multiconfiguration Hartree-Fock and Multiconfiguration Dirac-Hartree-Fock (MCHF/MCDHF) Database

https://nlte.nist.gov/MCHF/