DFT Benchmarking

Description

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.).

Resources

Name Format Description Link
0 https://doi.org/10.18434/M3ND5J
47 Precs.csv https://s3.amazonaws.com/nist-midas/1872/Precs.csv
47 https://s3.amazonaws.com/nist-midas/1872/Precs.csv.sha256
47 Pade.csv https://s3.amazonaws.com/nist-midas/1872/Pade.csv
47 https://s3.amazonaws.com/nist-midas/1872/MIDAS-README-Tavazza.docx.sha256
47 https://s3.amazonaws.com/nist-midas/1872/DFT-Benchmarking-data.zip.sha256
47 https://s3.amazonaws.com/nist-midas/1872/Pade.csv.sha256
47 Three files: Pade.csv, Precs.csv, and a README.txt file to describe the data and project. https://s3.amazonaws.com/nist-midas/1872/DFT-Benchmarking-data.zip
47 MIDAS-README-Tavazza.docx https://s3.amazonaws.com/nist-midas/1872/MIDAS-README-Tavazza.docx

Tags

  • exchange-correlation-comparison
  • dft
  • energy-gap
  • density-functional-theory
  • bulk-modulus
  • k-points
  • energy-precision
  • uncertainty
  • uq
  • elastic-constants
  • energy

Topics

Categories