matgnn_perovskites

Graph deep learning on perovskites

environment.yml contains the conda environment 'dgl' (need to make sure this env is the best one)

CUDA stuff --> ref Xiyu.

module load

• GCCcore/11.2.0
• iccifort/2020.4.304
• CUDA/11.3.1
• Anaconda3/2021.11

ToDo:

• data fetcher code (perovskites dataset from MatMiner ???).
• test simple model on GRACE.
• Make ToDo.