From 150eead0525197bb6ac985610ff77b16099e5293 Mon Sep 17 00:00:00 2001 From: xuhuang Date: Sun, 21 Sep 2025 21:43:50 -0700 Subject: [PATCH] Fix r2scan model parameter conflicts: Remove mlp_out_bias and version from model_args to prevent duplicate parameter error --- README.md | 2 +- chgnet/pretrained/r2scan/README.md | 10 ++++++++-- ...an_transfer_learning_e15f36s161m23.pth.tar | Bin 4872451 -> 4872387 bytes 3 files changed, 9 insertions(+), 3 deletions(-) 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 57889af49c2fb61f146c8fb57b48a9e1c807e4f5..01dffa9124222d5b72fcb4ebef0226467459204d 100644 GIT binary patch delta 37315 zcmZ{t2Y3`^_r+5v0t&0F6%`Z}FephjJtzSbgt5SYilSnqcet5VKXF|Y!Gg+aqN`%Z zj*5yMJAO9o_}Q>y$A;Lk{C{`uo3P6Kd7e4%IdgaJ-ZSsaWU{k2%)9%Rf|YmOQgG*W 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