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2 changes: 1 addition & 1 deletion lambench/metrics/results/README.md
Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,7 @@ Large atomistic models (LAM), also known as machine learning interatomic potenti
The following changes have been made compared to the previouly release version v0.3.1:
- Added new models: MACE-MH-1, DPA-3.2-5M
- Updated `Force Field Prediction` tasks, and for the domain of `Molecules`, two sets of labels were provided to support OMol25-trained models.
- Added new `Property Calculation` tasks: oxygen vacancy formation energy prediction, protein-ligand binding energy prediction, reaction energy barrier prediction, and volume prediction from materials under pressure.
- Added new `Property Calculation` tasks: oxygen vacancy formation energy prediction, protein-ligand binding energy prediction, reaction energy barrier prediction, stacking fault energy prediction, and volume prediction from materials under pressure.

<span style="color:red">⚠️ Note: To assess full LAM capacity, we use OMat24-trained task heads for *Force Field Prediction* in Inorganic Materials and Catalysis, and OMol25-trained task heads for Molecules, when available. As for *Property Calculation*, we follow a similar approach, but use OC20-trained task heads for Catalysis when available, as this tends to yield better performance.</span>

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6 changes: 3 additions & 3 deletions lambench/tasks/calculator/stacking_fault/stacking_fault.py
Original file line number Diff line number Diff line change
Expand Up @@ -52,8 +52,8 @@ def calc_one_traj(traj, label, calc):
def run_inference(model: ASEModel, test_data: Path) -> dict:
calc = model.calc

traj_files = sorted(list(test_data.glob("*.traj")))
label_files = sorted(list(test_data.glob("*.csv")))
traj_files = sorted(list(test_data.rglob("*.traj")))
label_files = sorted(list(test_data.rglob("*.csv")))

energy_maes = []
derivative_maes = []
Expand All @@ -68,5 +68,5 @@ def run_inference(model: ASEModel, test_data: Path) -> dict:

return {
"MAE_E": np.round(np.mean(energy_maes), 4), # mJ/m²
"MAE_dE": np.round(np.mean(derivative_maes), 4), # mJ/m²/unit displacement
"MAE_dE": np.round(np.mean(derivative_maes), 4), # 1/unit displacement
}
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