Where to obtain MOF structures suitable for carrying out DFT simulations?

For bulk and two-dimensional materials, we can download the structures from many databases, such as Materials Project and CMR. Are there also similar databases for MOF (metal-organic framework) materials or structures? How can I build a reasonable structure, namely a POSCAR in VASP?

In the examples below, you can generate a POSCAR by using a variety of tools, such as the Atomic Simulation Environment, to convert between CIF and POSCAR.

Experimental MOF Structures

CoRE MOF Database: The Computation-Ready, Experimental (CoRE) MOF database (paper, database link). 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: The Cambridge Structural Database (CSD) MOF subset (paper, database link). 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 manually from the CSD or use the CCDC ConQuest software as described here 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.

DFT-optimized MOF Structures

QMOF Database: If you are looking for DFT-optimized structures, check out the Quantum MOF (QMOF) database (paper, database link), which I have constructed. It contains over 14,000 DFT-optimized structures from the CSD MOF subset (with more coming in the future!).

DFT-Optimized CoRE MOF Subset: There is also a DFT-optimized subset of 1340 MOFs found in the CoRE MOF database (paper, database link).

Hypothetical MOF Structures

If the MOF you want has yet to be made, you may be interested in constructing hypothetical MOF CIFs from known building blocks. Several tools and databases are outlined below.

ToBaCCo: There is the Topologically Based Crystal Constructor, known as ToBaCCo (paper 1, paper 2, GitHub). Unlimited number of MOFs can be made using this code, in principle. A set of ToBaCCo MOFs can be found on MOFDB.

hMOFs: There is a dataset of ~130,000 hypothetical MOFs (hMOFs) described here.

MOF+: There is the hypothetical MOF construction code called MOF+.

B&W: Boyd and Woo have a MOF construction code outlined here.

Nanoporousmaterials.org: The website nanoporousmaterials.org has several databases of nanoporous materials, including hypothetical MOF-5 analogues. Hypothetical MOF-74 analogues from the same group can be found here.

Meta-Repositories

MOFDB: The MOFDB contains MOF structures (with selected properties) from the CoRE MOF, ToBaCCo, and hMOF databases.

Nanoporous Materials Explorer: The Nanoporous Materials Explorer App, part of the Materials Project, has hMOFs and some other porous structures.

• +1. The edit I made was just to make it more compact and require less scrolling. It was quite a long answer before! – Nike Dattani Nov 20 '20 at 2:46
• Thanks for taking care of that! I kept tinkering with the formatting but couldn't figure out how to make it look right. – Andrew Rosen Nov 20 '20 at 2:51
• @AndrewRosen Nice job. – Jack Jan 25 at 7:28