Ready-to-run Docker image bundling five machine-learning interatomic potential (MLIP) stacks in isolated conda environments. Built for CPU-only machines (no CUDA required). All environments use Python 3.11.
Env name
Stack
Key packages
grace
GRACE (tensorpotential)
tensorflow
nequip
NequIP / Allegro
nequip, torch 2.12 (cpu)
esen
eSEN (fairchem)
fairchem-core, torch 2.4.1 (cpu), torch_scatter/sparse
tace2
TACE
tace (git pin), torch 2.13… See the full description on the dataset page:
https://huggingface.co/datasets/Seanmonami/mlip-stack-docker.
