Garden's Almanac of Matter Models MatterSim
January 2024
| Checkpoint | Params | Polaris | Sophia | Perlmutter | Delta | Frontier | Della |
|---|---|---|---|---|---|---|---|
| mattersim-v1-0-0-5m | 5M | ○ | ● | ○ | ● | ● | ● |
| mattersim-v1-0-0-1m | 1M | ○ | ● | ○ | ○ | ● | ● |
| mattersim: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", "delta"
6 checkpoint="mattersim-v1-0-0-5m",
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.
mattersim_env.py
1# /// script
2# requires-python = ">=3.10"
3# dependencies = [
4# "mattersim>=1.1.0",
5# "ase>=3.22",
6# "torch>=2.0",
7# ]
8# ///
9"""
10MatterSim environment for Rootstock.
11
12Provides access to Microsoft's MatterSim universal potential. MatterSim-v1
13covers ~100 elements and supports periodic and non-periodic systems.
14
15Models:
16 - "MatterSim-v1.0.0-5M": 5M parameter model (faster, default)
17 - "MatterSim-v1.0.0-1M": 1M parameter model (smallest)
18"""
19
20CHECKPOINTS = {
21 "mattersim-v1-0-0-5m": "MatterSim-v1.0.0-5M",
22 "mattersim-v1-0-0-1m": "MatterSim-v1.0.0-1M",
23}
24
25
26def setup(checkpoint: str, device: str = "cuda"):
27 """
28 Load a MatterSim calculator.
29
30 Args:
31 checkpoint: Canonical checkpoint id, must be a key of CHECKPOINTS.
32 device: PyTorch device string (e.g., "cuda", "cpu").
33
34 Returns:
35 ASE-compatible calculator.
36 """
37 from mattersim.forcefield import MatterSimCalculator
38
39 return MatterSimCalculator(load_path=CHECKPOINTS[checkpoint], device=device)
40
Built on Polaris: 2026-05-12
Couldn't load the current environments from Rootstock.