ConfigurationStabilityPredictionML
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下载链接：
https://figshare.com/articles/dataset/ConfigurationStabilityPredictionML/22649596
下载链接
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资源简介：
Trained model parameters [TrainedParams.zip]
- RandomSeed_[random_seed]/[model_name]/Model_[num_dat]_ [id,ood_ads,ood_cat,ood_both].pth.tar
- [random_seed]: 1111,2222,3333,4444,5555 (five independent trials for random extraction of training set)
- [model_name]: CGCNN,SchNet,MPNN,MPNN_A,Matforer
- [num_dat]: 10000(2%),46032(10%),115082(25%),230164(50%),345246(75%)
*Note: Trained model parameters with whole training dataset (#: 460328) can be found in RandomSeed_1111/[model_name]/Model_460328_[id,ood_ads,ood_cat,ood_both].pth.tar
WholeTrial_[2/3/4/5]/[model_name]/Model_460328_[id,ood_ads,ood_cat,ood_both].pth.tar
DSTAR-feature dataset for the OC20 dataset [DSTAR_FeatureData.zip]
- TrainAds.pkl: training set data
- ValAds_[id,ood_ads,ood_cat,ood_both].pkl: validation set data
- TestAds_[id,ood_ads,ood_cat,ood_both].pkl: test set data
创建时间：
2023-04-18
