As part of this study, we have evaluated the MACE model's performance on two sets of compounds relevant to the CYP metabolism. Compounds in the "Tyzack 2016" dataset were collected from ref. 46, where they have been used to benchmark CYP metabolism models. The compounds in the "CYP 3A4" dataset were gathered and curated from publicly available sources that provide detailed information on the experimentally observed substrates (and sites of metabolism) of human cytochrome P450 3A4 isoform. SMILES strings for compounds in the "CYP 3A4" dataset are provided in the SI. BDE predictions were tested on the "CYP 3A4" set of compounds, for which we also provide energy and force component errors. The geometries on which the errors were evaluated were generated using 300K GFN2-xTB molecular dynamics simulations, following the same procedure as for the "ZINC-test" dataset.