Update MACE results #54
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update PredFiles to use latest mace/2023-09-02 results
… module="pymatgen") in __init__.py add lineno keyword for specificity
fix FutureWarning setting column value with wrong dtype will error
Series.__getitem__ treating keys as positions is deprecated. In a future version, integer keys will always be treated as labels (consistent with DataFrame behavior). To access a value by position, use `ser.iloc[pos]`
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With latest checkpoint trained by @chiang-yuan using conditional loss weighting. MACE now slightly beats CHGNet in F1 score!