Garden's Almanac of Matter Models | Checkpoint | Params | Polaris | Sophia | Perlmutter | Delta | Frontier | Della |
|---|---|---|---|---|---|---|---|
| ani-2x | ● | ● | ● | ○ | — | — | |
| ani-1ccx | ● | ● | ● | ○ | — | — | |
| ani-1x | ● | ● | ● | ○ | — | — |
● 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, "polaris", "sophia"
6 checkpoint="ani-2x",
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.
polaris-ani_env.py
1# /// script
2# requires-python = ">=3.11"
3# dependencies = [
4# "torchani>=2.2",
5# "ase>=3.22",
6# "torch>=2.0",
7# ]
8#
9# [tool.uv.sources]
10# torch = { index = "pytorch-cu128" }
11#
12# [[tool.uv.index]]
13# name = "pytorch-cu128"
14# url = "https://download.pytorch.org/whl/cu128"
15# explicit = true
16# ///
17"""
18ANI-2x environment for Rootstock — Polaris variant.
19
20Identical to ani.py except torch is pinned to the cu128 index: Polaris's
21driver stack tops out at CUDA 12.8, and the default PyPI torch wheel is
22built against a newer CUDA, so cuda init fails at setup() (smoke-test
232026-08-04). Sophia keeps the unrestricted env.
24
25ANI-2x is a neural network potential for organic molecules containing
26H, C, N, O, F, S, Cl. It is not a universal potential — do not use it
27for inorganic or periodic systems.
28
29Models:
30 - "ANI2x": ANI-2x ensemble (default, 8 networks)
31 - "ANI1ccx": ANI-1ccx, trained on CCSD(T)/CBS data (H, C, N, O only)
32 - "ANI1x": ANI-1x (H, C, N, O only)
33"""
34
35CHECKPOINTS = {
36 "ani-2x": "ANI2x",
37 "ani-1ccx": "ANI1ccx",
38 "ani-1x": "ANI1x",
39}
40
41CLUSTERS = ["polaris"]
42
43
44def setup(checkpoint: str, device: str = "cuda"):
45 """
46 Load an ANI calculator.
47
48 Args:
49 checkpoint: Canonical checkpoint id, must be a key of CHECKPOINTS.
50 device: PyTorch device string (e.g., "cuda", "cpu").
51
52 Returns:
53 ASE-compatible calculator.
54 """
55 import torchani
56
57 model_map = {
58 "ANI2x": torchani.models.ANI2x,
59 "ANI1ccx": torchani.models.ANI1ccx,
60 "ANI1x": torchani.models.ANI1x,
61 }
62 model = CHECKPOINTS[checkpoint]
63
64 return model_map[model](periodic_table_index=True).to(device).ase()
65
Built on Polaris: 2026-08-05
Couldn't load the current environments from Rootstock.