Garden's Almanac of Matter Models PET
January 2023
| Checkpoint | Params | Polaris | Sophia | Perlmutter | Delta | Frontier | Della |
|---|---|---|---|---|---|---|---|
| pet-oam-xl | 730M | — | — | — | — | — | ○ |
| pet-omatpes-l | 255M | — | — | — | — | — | ● |
● 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", "perlmutter"
6 checkpoint="pet-oam-xl",
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.
Couldn't load the current environments from Rootstock.
References
- Pozdnyakov, Sergey N., Ceriotti, Michele, Smooth, exact rotational symmetrization for deep learning on point clouds, arXiv, 2023.
- Bigi, Filippo, Pegolo, Paolo, Mazitov, Arslan, Schmidt, Jonathan, Ceriotti, Michele, Pushing the limits of unconstrained machine-learned interatomic potentials, arXiv, 2026.