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atsushi-ishikawa/dft_gan

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1
Language
Python
Created over 4 years ago
Updated over 1 year ago

atsushi-ishikawa/dft_gan

atsushi-ishikawa

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Combined use of DFT, microkinetics, and GAN. The paper is https://www.nature.com/articles/s41598-022-15586-9

microkinetic_toolkit_public

cp2k_ML

python scripts for using cp2k with machine-learning

dos_analyzer

Tools to analyze the density of state (DOS) calculated with ab initio calculation.