Bonded Parameters. The valence benchmark dataset used in this work was made from a subset of the recently published OpenFF Industry Benchmark Season 1 dataset 46 on QCArchive . Any molecules which would be parameterised with unoptimised non-bonded parameters (S, P, F, I) were filtered out of the dataset. This resulted in a final dataset containing 5062 unique molecules and 37259 conformers spanning a range of formal charges and molecular weights. The dataset covers a wide range of chemistry and therefore exercises many more parameters than were optimised during the valence fitting performed here. A breakdown of the parameter coverage for each valence type is listed below: