TY - DATA
T1 - Data underlying the chapter: Performance of Meta's Universal Model for Atoms Across the Conformational and Configurational Space of Diverse Transition-Metal Catalysts
PY - 2025/09/16
AU - Adarsh V. Kalikadien
AU - Evgeny Pidko
UR - 
DO - 10.4121/14bcdfc0-dd25-4945-9cb9-5d862b47a784.v1
KW - Catalysis
KW - Machine Learning Interatomic Potential
KW - Organometallics
KW - Foundation Models
N2 - <p>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 and to redo statistical analysis are present next to all used molecular structures.  </p>
ER -