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, "sophia", "perlmutter"
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.
ani_env.py
1# /// script
2# requires-python = ">=3.10"
3# dependencies = [
4# "torchani>=2.2",
5# "ase>=3.22",
6# "torch>=2.0",
7# ]
8# ///
9"""
10ANI-2x environment for Rootstock.
11
12ANI-2x is a neural network potential for organic molecules containing
13H, C, N, O, F, S, Cl. It is not a universal potential — do not use it
14for inorganic or periodic systems.
15
16Models:
17 - "ANI2x": ANI-2x ensemble (default, 8 networks)
18 - "ANI1ccx": ANI-1ccx, trained on CCSD(T)/CBS data (H, C, N, O only)
19 - "ANI1x": ANI-1x (H, C, N, O only)
20"""
21
22CHECKPOINTS = {
23 "ani-2x": "ANI2x",
24 "ani-1ccx": "ANI1ccx",
25 "ani-1x": "ANI1x",
26}
27
28
29def setup(checkpoint: str, device: str = "cuda"):
30 """
31 Load an ANI 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 calculator.
39 """
40 import torchani
41
42 model_map = {
43 "ANI2x": torchani.models.ANI2x,
44 "ANI1ccx": torchani.models.ANI1ccx,
45 "ANI1x": torchani.models.ANI1x,
46 }
47 model = CHECKPOINTS[checkpoint]
48
49 return model_map[model](periodic_table_index=True).to(device).ase()
50
Built on Polaris: 2026-05-12
Couldn't load the current environments from Rootstock.