File size: 2,258 Bytes
f614769 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 | 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"]
# )
|