diff --git a/examples/Training a M3GNet Potential with PyTorch Lightning.ipynb b/examples/Training a M3GNet Potential with PyTorch Lightning.ipynb index 28325197..9f4832cc 100644 --- a/examples/Training a M3GNet Potential with PyTorch Lightning.ipynb +++ b/examples/Training a M3GNet Potential with PyTorch Lightning.ipynb @@ -269,7 +269,10 @@ "# download a pre-trained M3GNet\n", "m3gnet_nnp = matgl.load_model(\"M3GNet-MP-2021.2.8-PES\")\n", "model_pretrained = m3gnet_nnp.model\n", - "lit_module_finetune = PotentialLightningModule(model=model_pretrained, lr=1e-4, include_line_graph=True)" + "# obtain element energy offset\n", + "property_offset = m3gnet_nnp.element_refs.property_offset\n", + "# you should test whether including the original property_offset helps improve training and validation accuracy\n", + "lit_module_finetune = PotentialLightningModule(model=model_pretrained, element_refs=property_offset, lr=1e-4, include_line_graph=True)" ] }, { diff --git a/requirements.txt b/requirements.txt index b3f54ece..0208189b 100644 --- a/requirements.txt +++ b/requirements.txt @@ -6,3 +6,4 @@ ase==3.23.0 pydantic==2.7.1 boto3==1.34.101 numpy==1.26.4 +sympy==1.12.1