Version History

Changes made to the QMOF Database: https://doi.org/10.6084/m9.figshare.13147324

Changelog

: New single-point calculations at the HLE17, HSE06* (i.e. 10% HF ex.), and HSE06 (25% HF ex.) levels of theory. 12/09/21.
: Locked-in version to match the PBE files . 09/15/21.
: Several MOFs taken from the with over/underbonded atoms were removed, as the original authors of the Genomic MOF Database uploaded a fairly large fraction of structures with missing H atoms. Supplemental results from new non-self-consistent (NSCF) calculations with a higher k-point density are now provided (note: this was reverted in v13, as it was discovered that LMAXMIX was , effecting the NSCF results for a subset of structures). Removed raw VASP files from Figshare to instead host them on . Gave each MOF a unique hash-based identifier, which will match the identifiers on the forthcoming Materials Project MOF Explorer app. 09/14/21.
: Same changes as in v12, but the bandgaps.csv file was not made backwards-compatible here. 09/13/21.
: Removed irrelevant data from the JSON, reducing the filesize. 09/01/21.
: Added ~3000 new DFT-optimized MOFs from the CoRE MOF Database (based on the clean subset identified by ), the , and the CSD MOF Subset. Deprecated 13 structures. Added spacegroup info. Added "synthesized?" flag. Added missing PLDs and LCDs. Fixed 186 structures that had EDIFF = 1e-4 instead of EDIFF = 1e-6 in the INCAR. Removed structures that were duplicates according to Pymatgen's StructureMatcher to avoid confusion. The user no longer needs to run the StructureMatcher as a result. 09/01/21.
: Added 1243 new DFT-optimized MOFs. 623 were taken from the , 485 were taken directly from the , 92 were Cu triangle MOFs taken from , and 44 were Hf MOFs obtained by exchanging the Zr metals of ToBaCCo MOFs by . For the CoRE MOFs, only those found in were included to maximize structural fidelity. For the hypothetical MOFs, some new ones were introduced using the Boyd & Woo structures as a starting point (e.g. by exchanging metal cations). 3 MOFs were deprecated. Added MOFids, DOIs, spin-dependent CBM/VBM, and initial CIFs for the hypothetical MOFs. 07/12/21.
: Deprecated 12 MOFs. Added more properties to JSON file and made it easier to parse. 06/08/21.
: Added 2620 DFT-optimized MOFs. 1217 were taken from the CSD using the usual protocol. 1188 were hypothetical MOFs obtained from the . 148 were hypothetical MOF-74 and MOF-5 analogues obtained from Haranczyk's . 48 were hypothetical Zr MOFs made with and obtained from . 19 were experimental pyrene MOFs from . The maximum number of atoms per unit cell was raised to 500. 5/7/2021.
: Release corresponding to the published . No changes to the database compared to v3. Fixes a bug in get_subset_data.py that did not correctly write out the updated .json file. 2/12/21.
: Includes a few minor typo fixes and better .xlsx reader. 1/12/21.
: Added CM5 partial charges for every structure and 3000+ Bader charges (and spin densities). Patched some minor bugfixes with the unrelaxed properties for a few MOF structures, deprecated a few structures, and flagged more duplicates. Continued restructuring of main QMOF database for increased useability. 12/23/20.
: ~1500 new structures with pore-limiting diameter greater than 2.4 Å, computed using Zeo++ prior to structure relaxation, were added to the QMOF database along with their DFT-computed properties. The cap on the maximum number of atoms per primitive cell was raised from 150 to 300. 12/05/20.
: Initial release corresponding to the QMOF database . 10/28/20.

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Changelog

: New single-point calculations at the HLE17, HSE06* (i.e. 10% HF ex.), and HSE06 (25% HF ex.) levels of theory. 12/09/21.

: Locked-in version to match the PBE files . 09/15/21.

: Several MOFs taken from the with over/underbonded atoms were removed, as the original authors of the Genomic MOF Database uploaded a fairly large fraction of structures with missing H atoms. Supplemental results from new non-self-consistent (NSCF) calculations with a higher k-point density are now provided (note: this was reverted in v13, as it was discovered that LMAXMIX was , effecting the NSCF results for a subset of structures). Removed raw VASP files from Figshare to instead host them on . Gave each MOF a unique hash-based identifier, which will match the identifiers on the forthcoming Materials Project MOF Explorer app. 09/14/21.

: Same changes as in v12, but the bandgaps.csv file was not made backwards-compatible here. 09/13/21.

: Removed irrelevant data from the JSON, reducing the filesize. 09/01/21.

: Added ~3000 new DFT-optimized MOFs from the CoRE MOF Database (based on the clean subset identified by ), the , and the CSD MOF Subset. Deprecated 13 structures. Added spacegroup info. Added "synthesized?" flag. Added missing PLDs and LCDs. Fixed 186 structures that had EDIFF = 1e-4 instead of EDIFF = 1e-6 in the INCAR. Removed structures that were duplicates according to Pymatgen's StructureMatcher to avoid confusion. The user no longer needs to run the StructureMatcher as a result. 09/01/21.

: Added 1243 new DFT-optimized MOFs. 623 were taken from the , 485 were taken directly from the , 92 were Cu triangle MOFs taken from , and 44 were Hf MOFs obtained by exchanging the Zr metals of ToBaCCo MOFs by . For the CoRE MOFs, only those found in were included to maximize structural fidelity. For the hypothetical MOFs, some new ones were introduced using the Boyd & Woo structures as a starting point (e.g. by exchanging metal cations). 3 MOFs were deprecated. Added MOFids, DOIs, spin-dependent CBM/VBM, and initial CIFs for the hypothetical MOFs. 07/12/21.

: Deprecated 12 MOFs. Added more properties to JSON file and made it easier to parse. 06/08/21.

: Added 2620 DFT-optimized MOFs. 1217 were taken from the CSD using the usual protocol. 1188 were hypothetical MOFs obtained from the . 148 were hypothetical MOF-74 and MOF-5 analogues obtained from Haranczyk's . 48 were hypothetical Zr MOFs made with and obtained from . 19 were experimental pyrene MOFs from . The maximum number of atoms per unit cell was raised to 500. 5/7/2021.

: Release corresponding to the published . No changes to the database compared to v3. Fixes a bug in get_subset_data.py that did not correctly write out the updated .json file. 2/12/21.

: Includes a few minor typo fixes and better .xlsx reader. 1/12/21.

: Added CM5 partial charges for every structure and 3000+ Bader charges (and spin densities). Patched some minor bugfixes with the unrelaxed properties for a few MOF structures, deprecated a few structures, and flagged more duplicates. Continued restructuring of main QMOF database for increased useability. 12/23/20.

: ~1500 new structures with pore-limiting diameter greater than 2.4 Å, computed using Zeo++ prior to structure relaxation, were added to the QMOF database along with their DFT-computed properties. The cap on the maximum number of atoms per primitive cell was raised from 150 to 300. 12/05/20.

: Initial release corresponding to the QMOF database . 10/28/20.