WBM Benchmark Test Set

Created: Jan 1, 2021 257k structures 215k materials Open CC-BY-4.0
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Description

Benchmark test set for Matbench Discovery containing 256,963 structures generated via chemical similarity-based elemental substitution of MP source structures followed by DFT relaxation and calculating each structure's formation energy. This is the primary test set used to evaluate model performance on materials discovery tasks.

Methodology

  • Method: "DFT"
  • Code: "VASP"
  • Functional: "PBE+U"
  • Pseudopotentials: "PBE"

Authors

  1. Hai-Chen Wang (Martin-Luther-Universität Halle-Wittenberg, Germany)
  2. Silvana Botti (Friedrich-Schiller-Universität Jena, Germany)
  3. Miguel A. L. Marques (Martin-Luther-Universität Halle-Wittenberg, Germany)

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