Equivariant Message Passing Neural Network for Crystal Material Discovery

Instalation

Requirements

• tested on python 3.8
• pytorch
• torch-geometric
• tensorboard
• numpy
• ase Atomic Simulation Environment
• pymatgen PyMatGen
• pandas
• tqdm

Datasets

Datasets must be downloaded from https://github.com/txie-93/cdvae

Training

Start training:

python train_autoencoder.py -v --dataset ./data/mp_20 --device cuda

Get help

python train_autoencoder.py -h