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schnetpack

Here are 2 public repositories matching this topic...

CompPhotoChem / SPaiNN

Combining SchNet, PaiNN and SHARC – Bridging the Gap between Machine Learning and Photoinduced Dynamics

machine-learning neural-network molecular-dynamics-simulation excited-states photochemistry schnetpack

Updated Jun 24, 2024
Jupyter Notebook

Asif-Iqbal-Bhatti / SchNetModel1.0_on_MaterialProjectDatabase

SchNetPack Model on Material Project Database

learning machine materialsproject schnetpack

Updated May 21, 2023
Python

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