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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 | from types import MethodType
from ase.build import add_adsorbate, fcc100, molecule
from ase.optimize import LBFGS
# from fairchem.core import OCPCalculator
from fairchem.core.datasets import data_list_collater
from fairchem.core import pretrained_mlip, FAIRChemCalculator
def load_pretrained_equiformerv2():
equiformer_calc = FAIRChemCalculator(
model_name="EquiformerV2-31M-S2EF-OC20-All+MD",
local_cache="pretrained_models"
# cpu=True,
)
equiformerv2_model = equiformer_calc.trainer
# equiformerv2_model.original_forward = equiformerv2_model._forward
def forward(self, atoms):
data_object = equiformer_calc.a2g.convert(atoms)
batch = data_list_collater([data_object], otf_graph=True)
# equiformerv2_model.forward = equiformerv2_model.original_forward
output = equiformerv2_model.predict(batch, per_image=False, disable_tqdm=True)
# equiformerv2_model.forward = MethodType(forward, equiformerv2_model)
results = {
"energy": output["energy"],
"forces": output["forces"],
"stress": output["stress"],
}
return results
equiformerv2_model.forward = MethodType(forward, equiformerv2_model)
return equiformerv2_model |