Data is at the heart of our group. Many times, we will generate our own data, but there are many important resources out there you should consider leveraging too. Some important ones are listed below:
DFT Property Databases
The OPTIMADE API can be used as a common interface to many of these databases.
CoRE MOF Database: This database contains experimental crystal structures of MOFs obtained from the Cambridge Structural Database and the supporting informations of various papers. There are two versions: the FSR (free solvent removed) and ASR (all solvent removed) subsets. The former has all free (i.e. unbound) solvent removed from the pores, whereas the later removes all unbound and bound solvent. This database contains roughly 14,000 3D MOFs.
CSD MOF Subset: This database contains experimental crystal structures of MOFs (and coordination polymers) from the Cambridge Structural Database. It contains many more structures than the CoRE MOF database but uses a less strict definition on what a MOF is. You can use the list of reference codes and pull up structures or use the CCDC ConQuest software as described to query the database in a systematic fashion. This database contains nearly 100,000 MOF-like structures and grows with every release of the CSD.
HEALED MOF Database: Dataset of MOFs with attention to only including atomically precise building blocks.
mBUD SBU Database: Dataset of MOF building blocks obtained using the mBUD code.
PORMAKE SBU Database: Dataset of MOF building blocks obtained for use with the PORMAKE code.
Hypothetical Structures:
ToBaCCo: There is the Topologically Based Crystal Constructor, known as ToBaCCo. Unlimited number of MOFs can be made using this code, in principle. A set of ToBaCCo MOFs can be found on MOFX-DB.
hMOFs: This is a dataset of ~130,000 hypothetical MOFs (hMOFs).