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| Question | Answer | |----------|--------| | | Absolutely. The provided SLATM and SOAP descriptors are already normalized, and the dataset includes a train/validation/test split (70/15/15 %). | | Can I use JUQ016 for a commercial product? | Yes, under CC‑BY‑4.0. The only requirement is to give appropriate academic credit in all public disclosures. | | How are relativistic effects handled? | For molecules containing heavy atoms (Cl, S), scalar‑relativistic Douglas–Kroll–Hess (DKH2) corrections are included in the reference energies. | | What hardware resources are needed to reproduce the calculations? | The original CCSD(T) calculations required ~30 CPU‑hours per molecule on a 32‑core node. For most DFT or semi‑empirical tests, a single modern laptop suffices. | | Is there a “lite” version for quick prototyping? | Yes – a stripped‑down CSV ( juq016_lite.csv ) containing only SMILES, reference energies, and a minimal descriptor set (Coulomb matrix) is available in the lite/ subdirectory. | : Many sites claiming to host "direct links"

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