Juq016 2021 | Link

Based on the identifier "juq016", this refers to a specific academic article published in 2021 in the journal Bioinformatics (Oxford University Press).

What the script does

  1. Pulls data directly from the Zenodo archive via the juq_data package.
  2. Runs a DFT calculation on each geometry using a user‑specified quantum‑chemistry backend.
  3. Compares the DFT energies against the high‑level CCSD(T) reference values, yielding a quick quantitative benchmark.

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