GRACE-OFF: A Machine-Learned Interatomic Potential for Organic Liquids Using the GRACE Architecture
Machine-learned interatomic potentials (MLIPs) have become an increasingly important tool for molecular dynamics (MD) simulations, enabling near quantum-mechanical accuracy at significantly reduced computational cost. Recent studies indicate that the Graph Atomic Cluster Expansion (GRACE) neural network architecture...
Anna Katharina Picha, Johannes Karwounopoulos, Linus C. Erhard et al.
· Journal of Chemical Theory a... · 1 citation