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fix readme (#26)
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Co-authored-by: ben rhodes <[email protected]>
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benrhodes26 and ben rhodes authored Oct 9, 2024
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Expand Up @@ -21,9 +21,7 @@ Orb models are expected to work on MacOS and Linux. Windows support is not guara

### Pretrained models

We provide several pretrained models that can be used to calculate energies, forces & stresses of atomic systems. All models are provided in the `orb_models.forcefield.pretrained` module.

#### Note: Orb v2 models are substantially better than v1 models, particularly when used in simulations. Please use the latest models if possible.
We provide several pretrained models that can be used to calculate energies, forces & stresses of atomic systems. All models are provided in the `orb_models.forcefield.pretrained` module.

- `orb-v1` - trained on [MPTraj](https://figshare.com/articles/dataset/Materials_Project_Trjectory_MPtrj_Dataset/23713842?file=41619375) + [Alexandria](https://alexandria.icams.rub.de/).
- `orb-mptraj-only-v1` - trained on the MPTraj dataset only to reproduce our second Matbench Discovery result. We do not recommend using this model for general use.
Expand All @@ -45,7 +43,7 @@ from orb_models.forcefield import atomic_system, pretrained
from orb_models.forcefield.base import batch_graphs

device = "cpu" # or device="cuda"
orbff = pretrained.orb_v2(device=device)
orbff = pretrained.orb_v1(device=device)
atoms = bulk('Cu', 'fcc', a=3.58, cubic=True)
graph = atomic_system.ase_atoms_to_atom_graphs(atoms, device=device)

Expand Down Expand Up @@ -73,7 +71,7 @@ from orb_models.forcefield import pretrained
from orb_models.forcefield.calculator import ORBCalculator

device="cpu" # or device="cuda"
orbff = pretrained.orb_v2(device=device) # or choose another model using ORB_PRETRAINED_MODELS[model_name]()
orbff = pretrained.orb_v1(device=device) # or choose another model using ORB_PRETRAINED_MODELS[model_name]()
calc = ORBCalculator(orbff, device=device)
atoms = bulk('Cu', 'fcc', a=3.58, cubic=True)

Expand Down Expand Up @@ -109,7 +107,7 @@ You can use the new model and load the checkpoint by:
```python
from orb_models.forcefield import pretrained

model = pretrained.orb_v2(weights_path=<path_to_ckpt>)
model = pretrained.orb_v1(weights_path=<path_to_ckpt>)
```

### Citing
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