atsushi-ishikawa / dft_gan

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

dft_gan: the combined use of DFT, microkinetics, and GAN

flow

1. make_surf.py: make surface --> surf.json is generated

2. calc_reaction_energy.py: calculate reaction energy --> reaction_energy.json is generated

• ase.Atoms is loaded from "surf.json"
• reaction energy is calculated according to the calculator, and then calculated reaction energy is added to "reaction_energy.json"

3. nn_reac.py: GAN

• loads "surf.json" and "reaction_energy.json"
• proposes new systems with GAN
• new systems are written to "surf.json"

dft_gan's Issues

質問など

ございましたら、遠慮なく書き込んでください。
暇を見て、見やすくしようとは思っています。
どうぞよろしくお願いします。