Bond Smoothness Test Improves MLIP Evaluation

Researchers introduce the Bond Smoothness Characterization Test (BSCT) in a Feb 4, 2026 preprint to evaluate machine-learning interatomic potentials (MLIPs). BSCT probes the potential energy surface via controlled bond deformations, detecting discontinuities, artificial minima, and spurious forces while correlating strongly with molecular dynamics stability at a fraction of MD's computational cost. The authors show BSCT can guide model refinements, yielding stable MD and accurate atomistic predictions.