Popular repositories Loading

1. geo-CGNN geo-CGNN Public

   Forked from Tinystormjojo/geo-CGNN

   Python

2. cgcnndefect cgcnndefect Public

   Forked from mwitman1/cgcnndefect

   CGCNN with personal modifications for defect calculations

   Python

3. cgcnn cgcnn Public

   Forked from txie-93/cgcnn

   Crystal graph convolutional neural networks for predicting material properties.

   Python

4. ABT-MPNN ABT-MPNN Public

   Forked from LCY02/ABT-MPNN

   An atom-bond transformer-based message passing neural network for molecular property prediction.

   Python

5. dimenet dimenet Public

   Forked from gasteigerjo/dimenet

   DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules…

   Python

6. ai4material_design ai4material_design Public

   Forked from HSE-LAMBDA/ai4material_design

   Code for Kazeev, N., Al-Maeeni, A.R., Romanov, I. et al. Sparse representation for machine learning the properties of defects in 2D materials. npj Comput Mater 9, 113 (2023).

   Jupyter Notebook