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Xiaoxun-Gong / DeepH-E3

MIT License
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about the original dataset requirements #15

Open xiaowangfeng opened 3 months ago

xiaowangfeng commented 3 months ago

hello， When I tried to reproduce your results, I found that the datasets were all processed. I would like to know the original dataset type, such as poscar， cif... thanks

Xiaoxun-Gong commented 3 months ago

Hi, the processed data contains all information related to the crystal structure, including lattice vectors, atom positions and species. You can construct POSCAR or cif files from these information. You can find the format of the processed structure data in the README.md of each dataset.

xiaowangfeng commented 3 months ago

Hi, sorry to bother you, my question is how the poscar file I get can be calculated by DFT to get the Hamiltonian or other unknown quantities

xiaowangfeng commented 3 months ago

This simply means what elements are included in the initial dataset and then how to get the processed data

Xiaoxun-Gong commented 3 months ago

Please refer to the documentation in DeepH-pack: Prepare the dataset and Preprocess the dataset.