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

Question

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?

Answer 1

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. There is also a free subset called the CSD MOF Collection.

HEALED MOF Database: Dataset of MOFs with attention to only including atomically precise building blocks, described here.

Pyrene MOF Dataset: Dataset of experimentally characterized Pyrene-based MOFs (paper, dataset).

mBUD SBU Database: Dataset of MOF building blocks obtained using the mBUD code, described here.

PORMAKE SBU Database: Dataset of MOF building blocks obtained for use with the PORMAKE code, described here.

DFT-optimized MOF Structures

QMOF Database: If you are looking for DFT-optimized structures, check out the Quantum MOF (QMOF) database (paper 1, paper 2, database link), which I have constructed. It contains over 20,000 DFT-optimized structures, and there is a user interface on the Materials Project.

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.

ARC-MOF Database: Dataset of both experimental and hypothetical MOFs with ab initio REPEAT charges described here

Ultrastable MOF Database: Dataset of hypothetical MOFs tailored for high stability, described here.

EC-MOF Database: Dataset of hypothetical MOFs based on conductivity, described here.

Genomic MOF Database: Dataset of hypothetical MOFs found here based on prior work on COF construction described here.

Meta-Repositories

MOFX-DB: The MOFX-DB contains MOF structures (with selected properties) from the CoRE MOF, ToBaCCo, and hMOF databases, described here.