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The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.

Python 155 26 Updated Nov 15, 2025

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

Jupyter Notebook 545 160 Updated Apr 27, 2023

数学建模和机器学习/深度学习/大模型的笔记和资料(持续更新中......)。

Jupyter Notebook 570 121 Updated Oct 18, 2025