REPO DEPRECATION: In 2024 the FAIR Chemistry team consolidated its various resources to improve release/testing/availability, and ODAC moved to the fairchem repo. You can find updated documentation on how to use the consolidated resources at https://fair-chem.github.io/

ODAC23 Dataset

To download the ODAC23 dataset, please see the links here: ODAC23 Dataset

Pre-trained ML models and configs are available in the OCP repo: ODAC23 Models

This repository contains the list of promising MOFs discovered in the ODAC23 paper, as well as details of the classifical force field calculations.

Information about supercells can be found in supercell_info.csv for each example.

Citing

Please consider citing the following paper in any research manuscript using the ODAC23 dataset:

@article{odac23_dataset,
    author = {Anuroop Sriram and Sihoon Choi and Xiaohan Yu and Logan M. Brabson and Abhishek Das and Zachary Ulissi and Matt Uyttendaele and Andrew J. Medford and David S. Sholl},
    title = {The Open DAC 2023 Dataset and Challenges for Sorbent Discovery in Direct Air Capture},
    year = {2023},
    journal={arXiv preprint arXiv:2311.00341},
}