| from types import MethodType | |
| import ase | |
| from ase.build import bulk | |
| from orb_models.forcefield import atomic_system, pretrained | |
| from orb_models.forcefield.base import batch_graphs | |
| # https://github.com/orbital-materials/orb-models/blob/main/orb_models/forcefield/pretrained.py | |
| def load_pretrained_orb(device="cpu"): | |
| orb_model = pretrained.orb_v2(device=device) | |
| orb_model.original_forward = orb_model.forward | |
| def forward(self, atoms): | |
| graph = atomic_system.ase_atoms_to_atom_graphs(atoms, device=device) | |
| orb_model.forward = orb_model.original_forward | |
| output = orb_model.predict(graph) | |
| orb_model.forward = MethodType(forward, orb_model) | |
| results = { | |
| "energy": output["graph_pred"], | |
| "forces": output["node_pred"], | |
| "stress": output["stress_pred"].squeeze(), | |
| } | |
| return results | |
| orb_model.forward = MethodType(forward, orb_model) | |
| return orb_model | |
| # def load_pretrained_orb(): | |
| # orb_model = pretrained.orb_v3_direct-20-omat(device="cpu") | |
| # orb_model.original_forward = orb_model.forward | |
| # def forward(self, atoms): | |
| # graph = atomic_system.ase_atoms_to_atom_graphs(atoms, device="cpu") | |
| # orb_model.forward = orb_model.original_forward | |
| # output = orb_model.predict(graph) | |
| # orb_model.forward = MethodType(forward, orb_model) | |
| # results = { | |
| # "energy": output["graph_pred"], | |
| # "forces": output["node_pred"], | |
| # "stress": output["stress_pred"].squeeze(), | |
| # } | |
| # return results | |
| # orb_model.forward = MethodType(forward, orb_model) | |
| # return orb_model | |
| # device = "cpu" # or device="cuda" | |
| # orbff = pretrained.orb_v2(device=device) | |
| # atoms = bulk('Cu', 'fcc', a=3.58, cubic=True) | |
| # graph = atomic_system.ase_atoms_to_atom_graphs(atoms, device=device) | |
| # # Optionally, batch graphs for faster inference | |
| # # graph = batch_graphs([graph, graph, ...]) | |
| # result = orbff.predict(graph) | |
| # # Convert to ASE atoms (unbatches the results and transfers to cpu if necessary) | |
| # atoms = atomic_system.atom_graphs_to_ase_atoms( | |
| # graph, | |
| # energy=result["graph_pred"], | |
| # forces=result["node_pred"], | |
| # stress=result["stress_pred"] | |
| # ) | |