The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
Northwestern University · FIZ Karlsruhe – Leibniz Institute for Information Infrastructure
Abstract
Abstract 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…
Citation impact
- FWCI
- 21.76
- Percentile
- 100%
- References
- 75
Authors
8Topics & keywords
- Density functional theory
- Database
- Atom (system on chip)
- Stability (learning theory)
- Error bar
- Materials science
- Chemistry
- Computational chemistry
- Affordable and clean energy
Funding
- NSNational Science FoundationAwards: DRL-1348800, 1348800
- UDU.S. Department of Defense
- UDU.S. Department of EnergyAwards: DE-FG02-07ER46433, DE-SC00010543, DE-FG02-, FG02-07ER46433, DE-FG02
- DCDow Chemical Company
- NUNorthwestern University
- OOOffice of Science
- NDNational Defense Science and Engineering Graduate
- BEBasic Energy SciencesAwards: DE-SC00010543, DE-FG02-07ER46433, DE-FG02