The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
10.1038/npjcompumats.2015.10
Crossref journal-article
Springer Science and Business Media LLC
npj Computational Materials (297)
Abstract

AbstractThe Open Quantum Materials Database (OQMD) is a high-throughput database currently consisting of nearly 300,000 density functional theory (DFT) total energy calculations of compounds from the Inorganic Crystal Structure Database (ICSD) and decorations of commonly occurring crystal structures. To maximise the impact of these data, the entire database is being made available, without restrictions, at www.oqmd.org/download. In this paper, we outline the structure and contents of the database, and then use it to evaluate the accuracy of the calculations therein by comparing DFT predictions with experimental measurements for the stability of all elemental ground-state structures and 1,670 experimental formation energies of compounds. This represents the largest comparison between DFT and experimental formation energies to date. The apparent mean absolute error between experimental measurements and our calculations is 0.096 eV/atom. In order to estimate how much error to attribute to the DFT calculations, we also examine deviation between different experimental measurements themselves where multiple sources are available, and find a surprisingly large mean absolute error of 0.082 eV/atom. Hence, we suggest that a significant fraction of the error between DFT and experimental formation energies may be attributed to experimental uncertainties. Finally, we evaluate the stability of compounds in the OQMD (including compounds obtained from the ICSD as well as hypothetical structures), which allows us to predict the existence of ~3,200 new compounds that have not been experimentally characterised and uncover trends in material discovery, based on historical data available within the ICSD.

Bibliography

Kirklin, S., Saal, J. E., Meredig, B., Thompson, A., Doak, J. W., Aykol, M., Rühl, S., & Wolverton, C. (2015). The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies. Npj Computational Materials, 1(1).

Authors 8
  1. Scott Kirklin (first)
  2. James E Saal (additional)
  3. Bryce Meredig (additional)
  4. Alex Thompson (additional)
  5. Jeff W Doak (additional)
  6. Muratahan Aykol (additional)
  7. Stephan Rühl (additional)
  8. Chris Wolverton (additional)
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Dates
Type When
Created 9 years, 8 months ago (Dec. 9, 2015, 5:56 a.m.)
Deposited 2 years, 7 months ago (Jan. 5, 2023, 7:53 a.m.)
Indexed 18 minutes ago (Aug. 21, 2025, 7:06 a.m.)
Issued 9 years, 8 months ago (Dec. 11, 2015)
Published 9 years, 8 months ago (Dec. 11, 2015)
Published Online 9 years, 8 months ago (Dec. 11, 2015)
Funders 0

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@article{Kirklin_2015, title={The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies}, volume={1}, ISSN={2057-3960}, url={http://dx.doi.org/10.1038/npjcompumats.2015.10}, DOI={10.1038/npjcompumats.2015.10}, number={1}, journal={npj Computational Materials}, publisher={Springer Science and Business Media LLC}, author={Kirklin, Scott and Saal, James E and Meredig, Bryce and Thompson, Alex and Doak, Jeff W and Aykol, Muratahan and Rühl, Stephan and Wolverton, Chris}, year={2015}, month=dec }