One and two component references from OQMD

GPAW calculations for 1 and 2 component systems from convex hull of the OQMD database:

Please reference the following work if you use any of this data:

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

Saal, J. E., Kirklin, S., Aykol, M., Meredig, B., and Wolverton, C.

JOM 65, 1501-1509 (2013)

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

Kirklin, S., Saal, J.E., Meredig, B., Thompson, A., Doak, J.W., Aykol, M., Rühl, S. and Wolverton, C.

npj Computational Materials 1, 15010 (2015)

How the data was created

The raw data comes from the SI here:

  1. The 1 and 2 component systems on the convex hull are extracted with this script: extract_from_si.py.

  2. Find the systems on the hull: bin.py.

  3. Choose systems to calculate with GPAW: prepare.py.

  4. GPAW calculations are done with this script: run.py.

  5. Script for creating the database: collect.py.