Original codes of my master thesis
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Jul 27, 2022 - Jupyter Notebook
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atomic-modeling
Here are 4 public repositories matching this topic...
Chemistry + Python
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Sep 21, 2025 - Python
Code used to predict hydrogen atom transfer (HAT) energy barriers using Gaussian Process Regression
machine-learning chemical-reactions gaussian-process-regression graph-neural-networks atomic-modeling hydrogen-atom-transfer
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Jan 16, 2025 - Python
An E(3)-equivariant atomistic graph neural network that couples local chemical interactions, differentiable electrostatic and polarization physics, and a time-reversal-aware spin Hamiltonian in one trainable model.
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Jul 22, 2026 - Python
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