DFT Benchmarking

Published by National Institute of Standards and Technology | National Institute of Standards and Technology | Metadata Last Checked: August 02, 2025 | Last Modified: 2017-10-20 00:00:00

All the data in this project are generated running Density Functional (DFT) simulation either on NIST computer clusters of through our collaborators at University of Florida. The final data consist in relaxed atomic structures and corresponding energetic, mechanical, electronic and phonon properties. The metadata consist in the initial and relaxed structures, the description of the code, of the k points and of all the parameters used in running the simulations (energy or real space cutoff, type of minimization, occupation, etc.).

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Complete Metadata

bureauCode	[ "006:55" ]
identifier	5C37CA89A8E4E6C2E0531A5706818FF61872
landingPage	https://data.nist.gov/od/id/5C37CA89A8E4E6C2E0531A5706818FF61872
language	[ "en" ]
programCode	[ "006:045" ]
theme	[ "Materials:Materials characterization" ]