Toluene_Adsorption in MOF-CGCNN
The full datasets of toluene adsorption in MOFs can be found in cif.rar
For training the MOF-CGCNN model, input the following script: python train.py
For a hyperparametric search, input the following script: python hyperparameterSearch.py
For using the finall trained MOF-CGCNN model, input the following script: python pred.py
If you have problems using the script, please contact ruihwang@163.com