Garden's Almanac of Matter Models | Checkpoint | Params | Polaris | Sophia | Perlmutter | Delta | Frontier | Della |
|---|---|---|---|---|---|---|---|
| mace-polar-1-s | — | — | ● | ● | — | ● | |
| mace-polar-1-m | — | — | ● | ● | — | ● | |
| mace-polar-1-l | — | — | ● | ● | — | ● | |
| mace-polar:custom | — | — | — | — | — | — |
● verified, last 30 days ○ installed, not recently verified — not installed
No cluster has installed any checkpoint of this model yet.
Running this model
1# from a job or interactive session on a supported cluster:
2from rootstock import RootstockCalculator
3
4# this model accepts charge, spin and external_field
5atoms.info["charge"] = -1
6atoms.info["spin"] = 2
7atoms.info["external_field"] = [0, 0, 0.1]
8
9with RootstockCalculator(
10 cluster=YOUR_CLUSTER_ID, # eg, "perlmutter", "delta"
11 checkpoint="mace-polar-1-s",
12 device="cuda",
13) as calc:
14 # model is now running in subprocess on compute node
15 atoms.calc = calc
16 atoms.get_potential_energy()
Environments
Rootstock runs each model family inside an isolated Python environment defined by a single file. This environment file includes the specific dependencies needed, plus a setup() function that loads the model and returns an ASE calculator. These files are usually almost identical for a given model family, but because of cluster-specific quirks (eg, an old CUDA driver) the dependencies and setup code can vary a bit.
mace_polar_env.py
1# /// script
2# requires-python = ">=3.10"
3# dependencies = [
4# "ase>=3.22",
5# "torch>=2.4.0,<2.10",
6# "mace-torch @ git+https://github.com/ACEsuit/mace.git@main",
7# "graph-longrange @ git+https://github.com/WillBaldwin0/graph_electrostatics.git",
8# ]
9# ///
10"""MACE-POLAR env — electrostatic/polarizable MACE foundation models (OMol25).
11
12MACE-POLAR-1 is not in the PyPI mace-torch release yet, so this env installs
13mace from git main and adds the graph_electrostatics repo, whose distribution
14is named graph-longrange and provides the graph_longrange module PolarMACE
15needs at runtime. Loaded via mace_polar(), a separate route from the
16mace_mp()/mace_off() loaders used by the stable `mace` env.
17
18POLAR checkpoints expect `charge`, `spin`, and `external_field` in atoms.info.
19"""
20
21CHECKPOINTS = {
22 "mace-polar-1-s": "polar-1-s",
23 "mace-polar-1-m": "polar-1-m",
24 "mace-polar-1-l": "polar-1-l",
25}
26
27
28def setup(checkpoint: str, device: str = "cuda"):
29 from mace.calculators import mace_polar
30
31 return mace_polar(model=CHECKPOINTS[checkpoint], device=device, default_dtype="float32")
32
33
Built on Perlmutter: 2026-05-29
Couldn't load the current environments from Rootstock.