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lcmd-epfl / Q-stack

Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
MIT License
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Change the keys of the equistore output #18

Closed briling closed 1 year ago

briling commented 1 year ago

Now the default key names are ['spherical_harmonics_l', 'species_center'] instead of ['spherical_harmonics_l', 'elements']. This ensures compatibility with https://github.com/m-stack-org/rho-predictor and https://github.com/lcmd-epfl/ml-density.