Water and ice

The following databases of water configurations are available here for download. See also files at the bottom. The files ending in .db are in ASE db format, while the files ending in .xyz are in extended XYZ format.

Training sets

The precise way in which the following training sets were created is described in Bartók, A. P., Gillan, M. J., Manby, F. R., & Csányi, G. (2013). Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water. Physical Review B , 88(5), 054104. http://doi.org/10.1103/PhysRevB.88.054104

Trajectories and test sets

  • hexamer_energies.xyz: Four geometries of the water hexamer, including relative energies with various models

Topic revision: r11 - 03 Apr 2020, GaborCsanyi
Molecular Modelling

Engineering Laboratory


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