BuRNN
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Data set for training BuRNN models on energies, forces, and charges of aqua-iron complexes. Trained BuRNN models. Minimal example of input files to run a BuRNN simulation.
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2021-12-21
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Data set for training BuRNN models on energies, forces, and charges of aqua-iron complexes. Trained BuRNN models. Minimal example of input files to run a BuRNN simulation.