MLACS is a production Python package that iteratively trains linear MLIP surrogates with active learning and MBAR reweighting to sample the DFT canonical ensemble at 50 to 100 times lower DFT cost.
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Machine learning assisted canonical sampling (MLACS)
MLACS is a production Python package that iteratively trains linear MLIP surrogates with active learning and MBAR reweighting to sample the DFT canonical ensemble at 50 to 100 times lower DFT cost.