Learning Smooth and Expressive Interatomic Potentials for Physical Property Prediction
Fu et al. propose energy conservation as a key MLIP diagnostic and introduce eSEN, bridging test accuracy and real …...
Machine-Learning-Interatomic-Potentials
The Dark Side of the Forces: Assessing Non-Conservative Force Models for Atomistic Machine Learning
Bigi et al. critique non-conservative force models in ML potentials, showing their simulation failures and proposing …...