Quantum Chemistry · Delta-Learning
SQMolecular
10,038 exact FCI correlation energies across 717 organic molecules, 14 thermal geometries each, paired in-file with matched MP2 baselines. A noise-free delta-learning target — every bit of model error is the model's, not the label's. Produced with the ReLab engine.
Load it
from datasets import load_dataset
ds = load_dataset("SiriusQuantum/SQMolecular")