Seanmonami/mlip-stack-docker

MLIP Stack Docker (CPU) 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.