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Water40 10K
dataset
posted on 2019-04-30, 11:15 authored by Anders S. ChristensenAnders S. Christensen, Anatole Von lilienfeldAnatole Von lilienfeldThe Water40 10K Dataset
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The dataset contains 10K (H2O)40 water clusters from an MD simulation as detailed in: https://doi.org/10.1063/1.5020710
For each of the snapshots, the QM energy is calculated at the PBEh-3c level of theory.
The DOI for this dataset is:
Structures are saved in .xyz format in units of Ångstrøm, and energies are saved in the .txt file in units of Hartree.
