QCML

The 'QCML' dataset is a collection of molecular data used to evaluate the accuracy of density functional theory (DFT) forces in the training of machine learning interatomic potentials (MLIPs).

Papers using QCML (3)

MACE4IRmol: An uncertainty-aware foundation model for molecular infrared spectroscopy2025 · 2 citesHow Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets2025 · 1 citesHow simple can you go? An off-the-shelf transformer approach to molecular dynamics2025 · 1 cites