diff --git a/README.md b/README.md index a0357a53..3511211b 100644 --- a/README.md +++ b/README.md @@ -31,11 +31,10 @@ The optional dependencies are required for the corresponding models. ## Usage -To reproduce the results locally or test a custom model, please refer to the `ASEModel.evaluate` method. +To reproduce the results locally or test a custom model, please refer to the `ASEModel.evaluate` method. The test data can be found [here](https://aissquare.com/datasets/detail?pageType=datasets&name=LAMBench-DatasetCards&id=336). -- For direct prediction tasks, you can use the staticmethod `run_ase_dptest(calc: Calculator, test_data: Path) -> dict`. The test data can be found [here](https://www.aissquare.com/datasets/detail?pageType=datasets&name=LAMBench-TestData-v1&id=295). +- For direct prediction tasks, you can use the staticmethod `run_ase_dptest(calc: Calculator, test_data: Path) -> dict`. - For calculator tasks, you can use the corresponding scripts provided in `lambench.tasks.calculator`. - - The phonon test data can be found [here](https://www.aissquare.com/datasets/detail?pageType=datasets&name=LAMBench-Phonon-MDR&id=310). - An `ASEModel` object is needed for such tasks; you can create a dummy model as follows: ```python diff --git a/lambench/metrics/results/metadata.json b/lambench/metrics/results/metadata.json index 19978992..53f20a51 100644 --- a/lambench/metrics/results/metadata.json +++ b/lambench/metrics/results/metadata.json @@ -643,7 +643,7 @@ "DISPLAY_NAME":"Generalizability Tests (Property Calculation)", "DESCRIPTION": "Evaluation metrics for domain specific property calculation tasks when utilizing the LAM as the force field.", "phonon_mdr": { - "DISPLAY_NAME": "Phonon Properties", + "DISPLAY_NAME": "Phonon MDR", "DESCRIPTION": "Evaluation metrics based on phonon calculations.", "mae_entropy": { "DISPLAY_NAME": "Entropy MAE (J/K/mol)", @@ -667,7 +667,7 @@ } }, "torsionnet": { - "DISPLAY_NAME": "Torsional Barrier", + "DISPLAY_NAME": "TorsionNet500", "DESCRIPTION": "Evaluation of torsional barrier related metrics on the TorsionNet-500 dataset at the CCSD(T)/CBS level.", "MAE": { "DISPLAY_NAME": "MAE (kcal/mol)", @@ -687,8 +687,8 @@ } }, "neb": { - "DISPLAY_NAME": "NEB", - "DESCRIPTION": "Evaluation of NEB related metrics on the OC20NEB-OOD dataset. The dataset contains 460 NEB trajectories over 3 types of reactions: desorption, dissociation, and transfer. For details, please refer to https://arxiv.org/abs/2405.02078. The energy barrier height is calculated with single point energy prediction on DFT relaxed structures using the LAM model without performing NEB optimization.", + "DISPLAY_NAME": "OC20NEB-OOD", + "DESCRIPTION": "Evaluation of energy barrier related metrics on the OC20NEB-OOD dataset. The dataset contains 460 NEB trajectories over 3 types of reactions: desorption, dissociation, and transfer. For details, please refer to https://arxiv.org/abs/2405.02078. The energy barrier height is calculated with single point energy prediction on DFT relaxed structures using the LAM model without performing NEB optimization.", "MAE_Ea": { "DISPLAY_NAME": "MAE_Ea (eV)", "DESCRIPTION": "The mean absolute error of the energy barrier prediction across all OOD trajectories."