![Author ORCID: We display the ORCID iD icon alongside authors names on our website to acknowledge that the ORCiD has been authenticated when entered by the user. To view the users ORCiD record click the icon. [opens in a new tab]](https://chemrxiv.org/engage/assets/public/chemrxiv/images/logos/orcid.png)
Abstract
We present an updated version of the CoRE MOF database, which includes a curated set of computation-ready MOF crystal structures designed for high-throughput computational materials discovery. Data collection and curation procedures were improved from the previous version to enable more frequent updates in the future. Machine learning-predicted properties, such as stability metrics and heat capacities, are included in the dataset to streamline screening activities. An updated version of MOFid was developed to provide detailed information on metal nodes, organic linkers, and topologies of a MOF structure. DDEC06 partial atomic charges of MOFs were assigned based on a machine learning model. Gibbs-Ensemble Monte Carlo simulations were used to classify the hydrophobicity of MOFs. The finalized dataset was subsequently used to perform integrated material-process screening for various carbon capture conditions using high-fidelity temperature-swing adsorption (TSA) simulations. Our workflow identified multiple MOF candidates that are predicted to outperform CALF-20 for these applications.
Supplementary materials
Title
Supplementary Information
Description
Document S1. Figures S1–S77 and Tables S1–S31
Actions
Supplementary weblinks
Title
CoRE MOF 2024 dataset v1.1
Description
Full CoRE MOF DB (40,837) = CoRE MOF SI (8,300) + CoRE MOF CSD-modified (20,276) + CoRE MOF CSD-unmodified (12,261)
The dataset is the public version of the CoRE MOF database updated in 2024 ("CoRE MOF SI"), which includes 2,664 computation-ready (CR) and 5,636 not computation-ready (NCR) MOF CIF files (total = 8,300 structures) and precomputed material properties. The dataset includes structures reported up to 12/31/2023 (manuscript acceptance date).
1. To obtain modified CIFs from CoRE MOF CSD (9,835 CR and 10,441 NCR), please go:
https://www.ccdc.cam.ac.uk/support-and-resources/downloads/
You will need a valid email to log in to the CCDC website to download the dataset for free.
2. To obtain unmodified CIFs from CoRE MOF CSD (4,703 CR and 7,558 NCR), please go:
https://www.ccdc.cam.ac.uk/support-and-resources/downloads/
You will need a CCDC license to obtain the unmodified CIFs.
Actions
View Title
Web Application for CoRE MOF DB
Description
The web interface includes information for the latest version of CoRE MOF DB, including the number of unique MOFs (the sum of ASR and ION datasets) per year, among others. Users can search for MOF structures in the database (CoRE MOF SI dataset) by entering keywords, and filter structures by setting cutoff values for computed properties. Moreover, the website enables users to upload their structures for visualization and process the structures for solvent removal and NCR classification, following the same methodologies used in this work. Users can also upload their structure for visualization and predict both geometric and ML-predicted properties developed in the community. A dedicated webpage was developed for the users to submit issues and suggestions for the dataset, as well as to upload corrected crystal structures. Users can upload their structure to be included in our annual updates in the future by contributing their own experimental crystal structures.
Actions
View 
