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Jupyter Notebook C++ C Python Makefile
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docs
images
ACSF-Dimer.ipynb
ACSF.ipynb
GA.py
GeneticAlgorithm.ipynb
KRR - TotalEnergy.ipynb
LICENSE
LMBTR.ipynb
MBTR.ipynb
NeuralNetwork - AtomicCharges.ipynb
NeuralNetwork - Intro.ipynb
NeuralNetwork - TotalEnergy.ipynb
PCA.ipynb
README.md
SOAP.ipynb
pyKRR.py
pyPCA.py
requirements.txt
slides.pdf
tSNE.ipynb
visualise.py
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