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TensorFlow based interface for ML potentials development, fitting and evaluation

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TensorPotential

Tensorpotential is a TensorFlow based tool for development, fitting ML interatomic potentials from electronic structure calculations data and perform computations using these potentials. Documentation is coming soonTM ...

Potentials

Only Atomic Cluster Expansion (ACE) is available at the moment, and it is intended to be used via pacemaker interface. Please see python-ace page for details.

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TensorFlow based interface for ML potentials development, fitting and evaluation

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