Citing AtomicAI

If you use AtomicAI in your research, please cite the package and any relevant method papers.

Software

@software{atomicai2024,
  author  = {Selva Chandrasekaran Selvaraj},
  title   = {{AtomicAI}: A toolkit for atomic simulations and
             machine learning force fields},
  year    = {2024},
  url     = {https://github.com/selvachandrasekaranselvaraj/AtomicAI},
  version = {0.4.0},
}

Method references

For the Behler-Parrinello symmetry functions (ACSF_G2, G3, G4, G5):

@article{behler2011,
  author  = {Jörg Behler},
  title   = {Atom-centered symmetry functions for constructing
             high-dimensional neural network potentials},
  journal = {The Journal of Chemical Physics},
  volume  = {134},
  pages   = {074106},
  year    = {2011},
  doi     = {10.1063/1.3553717},
}

For the SOAP descriptor:

@article{bartok2013,
  author  = {Albert P. Bártók and Risi Kondor and Gábor Csányi},
  title   = {On representing chemical environments},
  journal = {Physical Review B},
  volume  = {87},
  pages   = {184115},
  year    = {2013},
  doi     = {10.1103/PhysRevB.87.184115},
}

For the DScribe library used for SOAP:

@article{himanen2020,
  author  = {Lauri Himanen and others},
  title   = {{DScribe}: Library of descriptors for machine learning in materials science},
  journal = {Computer Physics Communications},
  volume  = {247},
  pages   = {106949},
  year    = {2020},
  doi     = {10.1016/j.cpc.2019.106949},
}