Citing RuNNer

When using RuNNer, please cite the following two references:

• J. Behler, Int. J. Quant. Chem. 2015, 115, 1032.
• J. Behler, Angew. Chem. Int. Ed. 2017, 56, 12828.

The original reference for high-dimensional neural network potentials, which should always be cited irrespective of the used implementation, is

• J. Behler and M. Parrinello, Phys. Rev. Lett. 2007, 98, 146401.

When using atom-centered symmetry functions, please cite:

• J. Behler, J. Chem. Phys. 2011, 134 074106.

When using 3G-HDNNP, please cite:

• N. Artrith, T. Morawietz, and J. Behler, Phys. Rev. B 2011, 83 153101.

When using 4G-HDNNP, please cite:

• T. W. Ko, J. A. Finkler, S. Goedecker, J. Behler, Nat. Comm. 2021, 12, 398.

When using mHDNNP, please cite:

• M. Eckhoff, J. Behler, npj Comput. Mater. 2021, 7, 170.

When using pair symmetry functions, please cite:

• Jovan Jose K.V., N. Artrith, and J. Behler, J. Chem. Phys. 2012, 136 194111.

For the general use of neural network potentials in chemistry, physics and materials science the following reviews are recommended:

• C. M. Handley and P. L. A. Popelier, J. Phys. Chem. A 2010, 114 3371.
• J. Behler, Phys. Chem. Chem. Phys. 2011, 13 17930.
• J. Behler, J. Chem. Phys. 2016, 145 170901.