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README.md

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+---
+license: mit
+---
+
+# 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 (cpu) |
+| `mbd` | SevenNet and general MLIP tooling | sevenn, torch 2.8 (cpu), ase, pymatgen |
+
+## Quick start
+
+```bash
+# download and load (~7.6 GB compressed, ~28 GB on disk)
+wget https://huggingface.co/datasets/Seanmonami/mlip-stack-docker/resolve/main/mlip-router-stack_2026-08-21.tar.gz
+docker load < mlip-router-stack_2026-08-21.tar.gz
+
+# interactive shell
+docker run --rm -it mlip-router-stack:2026-08-21
+
+# run something in a specific env
+docker run --rm -v $PWD:/work -w /work mlip-router-stack:2026-08-21 \
+  micromamba run -n mbd python your_script.py
+```
+
+Inside the container, switch environments with `micromamba run -n <env> ...` or `micromamba activate <env>`.
+
+## Rebuilding from source
+
+`docker_build/` contains the Dockerfile and per-env requirement files (pip freezes normalized to CPU wheels). `env_snapshots/` contains the original `conda env export` YAMLs and raw pip freezes captured from the source machine (Ubuntu 24.04, 2026-08-21).
+
+```bash
+cd docker_build && bash build.sh
+```
+
+## Notes
+
+- Model checkpoints are NOT included; download them via each package's own tooling (e.g. `sevenn`, `fairchem`, GRACE model registry).
+- CUDA wheels were replaced with CPU wheels (`nvidia-*` and `triton` dropped). For GPU use, rebuild with the original pins in `env_snapshots/`.