Garden's Almanac of Matter Models MACE-MP-0
January 2024
| Checkpoint | Params | Polaris | Sophia | Perlmutter | Delta | Frontier | Della |
|---|---|---|---|---|---|---|---|
| mace-mp-0-small | 3.8M | ○ | ● | ● | ● | ● | ● |
| mace-mp-0-medium | 4.7M | ○ | ● | ● | ● | ● | ● |
| mace-mp-0-large | 5.7M | ○ | ● | ● | ● | ● | ● |
| mace: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
4with RootstockCalculator(
5 cluster=YOUR_CLUSTER_ID, # eg, "sophia", "perlmutter"
6 checkpoint="mace-mp-0-small",
7 device="cuda",
8) as calc:
9 # model is now running in subprocess on compute node
10 atoms.calc = calc
11 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_env.py
1# /// script
2# requires-python = ">=3.10"
3# dependencies = [
4# "mace-torch>=0.3.0",
5# "ase>=3.22",
6# "torch>=2.4.0,<2.10",
7# ]
8# ///
9"""MACE env — hosts MACE-MP-0 and MACE-OFF23 checkpoints.
10
11Both ship in the same `mace-torch` package, so they share an environment.
12The `off:` prefix on the upstream string in CHECKPOINTS routes to mace_off()
13instead of mace_mp().
14"""
15
16CHECKPOINTS = {
17 "mace-mp-0-small": "small",
18 "mace-mp-0-medium": "medium",
19 "mace-mp-0-large": "large",
20 "mace-off23-small": "off:small",
21 "mace-off23-medium": "off:medium",
22 "mace-off23-large": "off:large",
23}
24
25
26def setup(checkpoint: str, device: str = "cuda"):
27 arg = CHECKPOINTS[checkpoint]
28 if arg.startswith("off:"):
29 from mace.calculators import mace_off
30
31 return mace_off(model=arg[4:], device=device, default_dtype="float32")
32 from mace.calculators import mace_mp
33
34 return mace_mp(model=arg, device=device, default_dtype="float32")
35
Built on Polaris: 2026-05-12
Couldn't load the current environments from Rootstock.