The modeling procedure, Figure , fits a Neural Network Potential to simulate OD-Cu systems, to allow long Molecular Dynamics simulations coupled to an external oxygen reservoir to identify the most likely oxygen contents under different experimental conditions. To this end, we have generated a Density Functional theory (DFT PBE-D2 ) initial dataset with the most common Cu, CuxO and Cu2O models, generated by optimizing bulks and surfaces and AIMD simulations.