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How to use custom potentials? #3

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jan-janssen opened this issue Oct 11, 2023 · 0 comments

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jan-janssen commented Oct 11, 2023

An example how to use custom potentials is available in the potential workshop:
https://github.com/pyiron/potentials-workshop-2022/blob/main/validation/validation_LiAl.ipynb

pot_eam = pd.DataFrame({
    'Name': ['LiAl_eam'],
    'Filename': [["../potentials/AlLi.eam.fs")]],
    'Model': ["EAM"],
    'Species': [['Li', 'Al']],
    'Config': [['pair_style eam/fs\n', 'pair_coeff * * AlLi.eam.fs Li Al\n']]
})

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