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atomic-modeling

Here are 3 public repositories matching this topic...

evulan / GPR-HAT-barrier-prediction

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

Updated Jan 16, 2025
Python

haoran-ni / MasterThesis

Original codes of my master thesis

machine-learning phosphorus potential-energy-surfaces atomic-modeling

Updated Jul 27, 2022
Jupyter Notebook

sabamadadi / 10-Chemistry-Codes

Chemistry + Python

python chemistry periodic-table stoichiometry atomic-modeling

Updated Sep 21, 2025
Python

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