How to cite

Software citation

The software n2p2 has its own DOI number which can be used for citations:

… https://doi.org/10.5281/zenodo.1344446

This DOI always points to the latest release version of n2p2. If you prefer to cite a specific version please follow the above link which contains a list of DOIs for each version.

Scientific publications

Please cite the following papers in your published work:

• General citation for n2p2 and the LAMMPS interface

  Singraber, A.; Behler, J.; Dellago, C. Library-Based LAMMPS Implementation of High-Dimensional Neural Network Potentials. J. Chem. Theory Comput. 2019, 15 (3), 1827–1840. https://doi.org/10.1021/acs.jctc.8b00770

• If you used the NNP training features of n2p2

  Singraber, A.; Morawietz, T.; Behler, J.; Dellago, C. Parallel Multistream Training of High-Dimensional Neural Network Potentials. J. Chem. Theory Comput. 2019, 15 (5), 3075–3092. https://doi.org/10.1021/acs.jctc.8b01092

• For any usage of polynomial symmetry functions

  Bircher, M. P.; Singraber, A.; Dellago, C. Improved Description of Atomic Environments Using Low-Cost Polynomial Functions with Compact Support. arXiv:2010.14414 [cond-mat, physics:physics] 2020. https://arxiv.org/abs/2010.14414