diff --git a/README.md b/README.md index cee3ffa..e9a3d24 100755 --- a/README.md +++ b/README.md @@ -68,7 +68,7 @@ from chgnet.model.model import CHGNet # Load the latest CHGNet model (default: 0.3.0) chgnet = CHGNet.load() # Load specific CHGNet versions -chgnet_r2scan = CHGNet.load('r2scan') +chgnet = CHGNet.load(model_name='r2scan') ``` **Model Details:** diff --git a/chgnet/pretrained/r2scan/README.md b/chgnet/pretrained/r2scan/README.md index eb46cd0..9577fb7 100644 --- a/chgnet/pretrained/r2scan/README.md +++ b/chgnet/pretrained/r2scan/README.md @@ -1,10 +1,10 @@ ## Model r2SCAN -This is the pretrained weights of CHGNet fine-tuned on the MP-r2SCAN dataset. The model was initialized from the GGA/GGA+U trained CHGNet v0.3.0 and then transferred to the R2SCAN functional dataset. This work is published in the npj Computational Materials paper titled "Cross-functional transferability in foundation machine learning interatomic potentials." +This is the pretrained weights of CHGNet fine-tuned on the MP-r2SCAN dataset. The model was initialized from the GGA/GGA+U trained CHGNet v0.3.0 and then transferred to the R2SCAN functional dataset. This work is published in the npj Computational Materials paper titled "Cross-functional transferability in foundation machine learning interatomic potentials". All experiments and results shown in the paper (Method 4) were performed with this version of weights. -Date: 9/15/2025 +Date: 9/21/2025 Author: Xu Huang @@ -44,6 +44,12 @@ model = CHGNet( MP-r2SCAN dataset (https://doi.org/10.6084/m9.figshare.28245650.v2) with 8-1-1 train-val-test splitting +## Load the Model + +```python +chgnet = CHGNet.load(model_name='r2scan') +``` + ## Training Configuration We used the pretrained CHGNet v0.3.0 as the starting model and fine-tuned it on the MP-r2SCAN dataset. diff --git a/chgnet/pretrained/r2scan/chgnet_r2scan_transfer_learning_e15f36s161m23.pth.tar b/chgnet/pretrained/r2scan/chgnet_r2scan_transfer_learning_e15f36s161m23.pth.tar index 57889af..01dffa9 100644 Binary files a/chgnet/pretrained/r2scan/chgnet_r2scan_transfer_learning_e15f36s161m23.pth.tar and b/chgnet/pretrained/r2scan/chgnet_r2scan_transfer_learning_e15f36s161m23.pth.tar differ