rgraucrespo/vasp-mace

Tools for machine learnt interatomic potentials

Torch-native, batchable, atomistic simulations.

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations

Tensor Atomic/Edge Cluster Expansion

New ASE compliant Python interface to VASP

Atomistic machine learning models you can use everywhere for everything

Universal machine-learning models for advanced atomistic simulations

GRACE models and gracemaker (as implemented in TensorPotential package)