MACE-MP-0: A Universal Machine-Learned Interatomic Potential
Molecular Dynamics / ML Interatomic Potential
A general-purpose machine-learned interatomic potential built on an equivariant graph neural network, trained on 150k public inorganic crystals, that runs stable molecular dynamics out of the box for solids, liquids, gases and reactions, and can be fine-tuned to ab initio accuracy with only a handful of configurations.
MIT (code) / arXiv preprint Molecular DynamicsML PotentialEquivariant GNN