8000 ManuelHei (Manuel Klockow) / Starred · GitHub
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[NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"

Python 35 10 Updated Dec 17, 2024
Python 6 Updated Apr 30, 2024

PyTorch AutoNEB implementation to identify minimum energy paths, e.g. in neural network loss landscapes

Jupyter Notebook 55 12 Updated Sep 14, 2022

3D U-Net model for volumetric semantic segmentation written in pytorch

Jupyter Notebook 2,209 529 Updated Feb 27, 2025
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