The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

By S. Kirklin, James E. Saal, Bryce Meredig, A. Thompson, J. Doak, Muratahan Aykol, S. Ruhl, Chris Wolverton. 2015

2,219 citations recorded by the source corpus.

The 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. Researchers in the USA and Germany introduce a database of over 300,000 calculations detailing the electronic structure and stability of inorganic materials. Chris Wolverton and co-workers from Northwestern University and the Leibniz Institute for Information Infrastructure describe the structure of the Open Quantum Materials Database—a catalog storing information about the electronic properties of a significant fraction of the known crystalline solids determined using density functional theory calculations. Density functional theory is a powerful computational technique that uses quantum mechanics to determine the lowest energy state of the electrons travelling through a lattice of atoms. The researchers verified the accuracy of the calculations by comparing them to experimental results on 1,670 crystals. The database is freely available to scientists, enabling them to design and predict the properties of as yet unrealised materials.

Subfields: Inorganic Chemistry, Materials Chemistry

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Inorganic Chemistry

In Materials Chemistry

Citations in the corpus

Neural Message Passing with Edge Updates for Predicting Properties of Molecules and Materials (2018, background): “We benchmark the proposed edge update network on QM9 molecules, Materials Project (Jain et al., 2013) and OQMD (Saal et al., 2013; Kirklin et al., 2015) datasets and it shows an improvement over current state of the art results on all three datasets.”
Benchmarking graph neural networks for materials chemistry (2021, neutral): “j (1)ffiffiffiffiffiffiffi bdibdj q xj (7)”