10.60732/d1024453

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water_ice_JCP_2020 Dataset

Christoph Schran, Kyrstof Brezina, Ondrej Marsalek,
Starting from a single reference ab initio simulation, we use active learning to expand into new state points and to describe the quantum nature of the nuclei. The final model, trained on 814 reference calculations, yields excellent results under a range of conditions, from liquid water at ambient and elevated temperatures and pressures to different phases of ice, and the air-water interface — all including nuclear quantum effects.

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