Garden's Almanac of Matter Models | Checkpoint | Params | Polaris | Sophia | Perlmutter | Delta | Frontier | Della |
|---|---|---|---|---|---|---|---|
| orb-v3-conservative-20-omat | 25.5M | — | — | ○ | ● | — | ● |
| orb-v3-conservative-20-mpa | 25.5M | — | — | ○ | ○ | — | ● |
| orb-v3-conservative-inf-omat | 25.5M | — | ● | ○ | ● | — | ● |
| orb-v3-conservative-inf-mpa | 25.5M | — | — | ○ | ● | — | ● |
| orb-v3-direct-20-omat | — | — | ○ | ● | — | ● | |
| orb-v3-direct-20-mpa | — | — | ○ | ● | — | ● | |
| orb-v3-direct-inf-omat | — | ○ | ○ | ● | — | ● | |
| orb-v3-direct-inf-mpa | — | — | ○ | ● | — | ● | |
| orb-v3-conservative-omol | — | — | ○ | — | — | ● | |
| orb-v3-direct-omol | — | — | ○ | — | — | ● |
● 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="orb-v3-conservative-20-omat",
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.
orb_env.py
1# /// script
2# requires-python = ">=3.10"
3# dependencies = [
4# "orb-models>=0.4.0",
5# "ase>=3.22",
6# "torch>=2.0",
7# ]
8# ///
9"""
10Orb environment for Rootstock.
11
12Provides access to Orbital Materials' Orb universal potentials for periodic
13and molecular systems.
14
15Models:
16 - "orb-v2": Orb v2 universal potential (default)
17 - "orb-v3-conservative-inf-omat": Orb v3, conservative forces, infinity
18 - "orb-v3-direct-inf-omat": Orb v3, direct forces, infinity
19 See orb_models.pretrained for the full checkpoint list.
20"""
21
22CHECKPOINTS = {
23 "orb-v2": "orb-v2",
24 "orb-v3-conservative-inf-omat": "orb-v3-conservative-inf-omat",
25 "orb-v3-direct-inf-omat": "orb-v3-direct-inf-omat",
26}
27
28
29def setup(checkpoint: str, device: str = "cuda"):
30 """
31 Load an Orb calculator.
32
33 Args:
34 checkpoint: Canonical checkpoint id, must be a key of CHECKPOINTS.
35 device: PyTorch device string (e.g., "cuda", "cpu").
36
37 Returns:
38 ASE-compatible ORBCalculator.
39 """
40 import torch
41 from orb_models.forcefield import pretrained
42 from orb_models.forcefield.calculator import ORBCalculator
43
44 # orb-models exposes one function per checkpoint, e.g. pretrained.orb_v2().
45 # Map "orb-v2" -> "orb_v2", "orb-v3-conservative-inf-omat" -> "orb_v3_conservative_inf_omat".
46 fn_name = CHECKPOINTS[checkpoint].replace("-", "_")
47 load_fn = getattr(pretrained, fn_name)
48 orbff = load_fn(device=torch.device(device))
49 return ORBCalculator(orbff, device=torch.device(device))
50
Built on Sophia: 2026-05-06
Couldn't load the current environments from Rootstock.