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Dataset for "Assessing the accuracy of compound formation energies with quantum Monte Carlo"
https://doi.org/10.18126/359i-7w2p
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Dataset for formation energies of VPt2 and CuI using DFT (PBE, SCAN, PBE0, and PBE0-SO) and QMC(DMC). All files are input and output files are in the Quantum espresso and DIRAC code format and QMCPACK format.
Eric B. Issacs
Hyeondeok Shin
Abdulgani Annaberdiyev
Chris Wolverton
Lubos Mitas
Anouar Benali
Olle Heinonen
hshin@anl.gov
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DOI registered
April 7, 2022
via DataCite
Dataset published 2022 in
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