Citing AtomicAI
===============

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

Software
--------

.. code-block:: bibtex

   @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):

.. code-block:: bibtex

   @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:

.. code-block:: bibtex

   @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:

.. code-block:: bibtex

   @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},
   }