Dataset for "AtomProNet: Data flow to and from machine learning interatomic potentials in materials science"

This dataset supports the paper “AtomProNet: Data Flow To and From Machine Learning Interatomic Potentials in Materials Science”.Access the paper here: https://arxiv.org/abs/2501.14039 The MACE folder includes: mace_tutorial.ipynb – A Jupyter Notebook with installation instructions and training workflow. Datasets/ – Contains training, validation, and testing datasets used for Al₂O₃. The Allegro folder includes: Allegro_model_Nov2024.ipynb – A Jupyter Notebook with Allegro installation details. tutorial.yaml – Allegro configuration file. MLIP_data_16k.extxyz – Dataset used for Al₂O₃ MLIP training, validation, and testing.