Name: water_ice_JCP_2020 Extended ID: water_ice_JCP_2020__Schran-Brezina-Marsalek__DS_p2aaxa2vfnr6_0 Description: 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. Authors: Christoph Schran Kyrstof Brezina Ondrej Marsalek DOI: 10.60732/d1024453 Calculated Property Types: atomic_forces energy Elements: H (66.67%) O (33.33%) Methods: DFT-revPBE0+D3 Software: CP2K Number of Configurations: 8,814 Number of Atoms: 2,304,144 Publication Link: https://doi.org/10.1063/5.0016004 Data Source Link: https://doi.org/10.5281/zenodo.4004590