mof classifier

MOFClassifier is a tool to classify a MOF crystal file for its computation-readiness using a positive-unlabeled crystal graph convolution neural networks (PU-CGCNN).  

• Github repository

Citation: G. Zhao, P. Zhao, Y.G. Chung "MOFClassifier: A Machine Learning Approach for Validating Computation-Ready Metal–Organic Frameworks"  Journal of the American Chemical Society, 147, 37, 33343 - 33349, (2025)