Citation

If you use Genarris in your research, please cite the relevant papers below.

Genarris 3.0

Yang, Y., Tom, R., Wui, J. A., Moussa, J. E., & Marom, N. Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press. Journal of Chemical Theory and Computation, 21, 11318–11332 (2025).

@article{genarrisv3,
  title   = {Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press},
  author  = {Yang, Yi and Tom, Rithwik and Wui, Jose AGL and Moussa, Jonathan E and Marom, Noa},
  journal = {Journal of Chemical Theory and Computation},
  volume  = {21},
  number  = {21},
  pages   = {11318--11332},
  year    = {2025},
  publisher = {ACS Publications}
}

Genarris 2.0

Tom, R., Rose, T., Bier, I., O’Brien, H., Vázquez-Mayagoitia, Á., & Marom, N. Genarris 2.0: A random structure generator for molecular crystals. Computer Physics Communications, 250, 107170 (2020).

@article{genarrisv2,
  title   = {Genarris 2.0: A random structure generator for molecular crystals},
  author  = {Tom, Rithwik and Rose, Timothy and Bier, Imanuel and O'Brien, Harriet
             and V{\'a}zquez-Mayagoitia, {\'A}lvaro and Marom, Noa},
  journal = {Computer Physics Communications},
  volume  = {250},
  pages   = {107170},
  year    = {2020},
  publisher = {Elsevier}
}

Genarris 1.0

Li, X., Curtis, F. S., Rose, T., Schober, C., Vazquez-Mayagoitia, A., Reuter, K., Oberhofer, H., & Marom, N. Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation. The Journal of Chemical Physics, 148, 24 (2018).

@article{genarrisv1,
  title   = {Genarris: Random generation of molecular crystal structures and fast screening
             with a Harris approximation},
  author  = {Li, Xiayue and Curtis, Farren S and Rose, Timothy and Schober, Christoph
             and Vazquez-Mayagoitia, Alvaro and Reuter, Karsten and Oberhofer, Harald
             and Marom, Noa},
  journal = {The Journal of Chemical Physics},
  volume  = {148},
  number  = {24},
  year    = {2018},
  publisher = {AIP Publishing}
}

PyMoVE

Bier, I. & Marom, N. Machine learned model for solid form volume estimation based on packing-accessible surface and molecular topological fragments. The Journal of Physical Chemistry A, 124, 10330-10345 (2020).

@article{pymove,
  title   = {Machine learned model for solid form volume estimation based on
             packing-accessible surface and molecular topological fragments},
  author  = {Bier, Imanuel and Marom, Noa},
  journal = {The Journal of Physical Chemistry A},
  volume  = {124},
  number  = {49},
  pages   = {10330--10345},
  year    = {2020},
  publisher = {ACS Publications}
}