EquiFiLM: Charge-Conditioned Equivariant Force Fields via Feature-wise Linear Modulation

Samuel Sahel-Schackis, Ken-ichi Nomura, Aiichiro Nakano +2

Foundation machine learning force fields (MLFFs) such as MACE-MP-0 and UMA cover broad chemical space at near density functional theory (DFT) accuracy. However, they assume equilib…