Examples

Programmatic Examples

A series of notebooks demonstrates how to load and use the pretrained models for property predictions and structural descriptors extraction.

1. Property Prediction
2. Structural Descriptor

Command Line Examples

The following Slurm scripts are examples of how to run the training, prediction, and fine-tuning of the models.

1. Train a CGCNN from scratch
2. Make predictions using a pre-trained model
3. Fine-tune a pre-trained model