Uncertainty-aware electronic density-functional distributions

Teitur Hansen, Jens Jørgen Mortensen, Thomas Bligaard, and Karsten Wedel Jacobsen

Uncertainty-aware electronic density-functional distributions.

Phys. Rev. B 112, 075412

Atoms and molecules

• Download ASE database: uafd.db

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Solid-state data by Tran, Stelzl and Blaha

Fabien Tran, Julia Stelzl and Peter Blaha

Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids.

10. Chem. Phys. 144, 204120 (2016)

• lattice_constants.csv

• cohesive_energies.csv

• bulk_moduli.csv