Data underlying the publication: Performance of Meta's Universal Model for Atoms Across the Conformational and Configurational Space of Diverse Transition-Metal Catalysts

We used Meta's Machine Learning Interatomic Potential (MLIP) UMA to evaluate how well it reproduces the energy rankings as calculated by DFT. The code to redo the calculations using UMA (version S-1.1). and to redo statistical analysis are present next to all used molecular structures.