Chemistry + Python
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Updated
Sep 21, 2025 - Python
Chemistry + Python
Original codes of my master thesis
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.
Code used to predict hydrogen atom transfer (HAT) energy barriers using Gaussian Process Regression
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