#+TITLE: Neural Network and ReaxFF comparison for Au properties #+BEGIN_SRC bibtex @article {boes-2016-neural-reaxf, author = {Boes, Jacob R. and Groenenboom, Mitchell C. and Keith, John A. and Kitchin, John R.}, title = {Neural network and ReaxFF comparison for Au properties}, journal = {International Journal of Quantum Chemistry}, issn = {1097-461X}, url = {http://dx.doi.org/10.1002/qua.25115}, doi = {10.1002/qua.25115}, pages = {979-987}, volume = {116}, number = {13}, keywords = {Kohn-Sham density functional theory, neural networks, reactive force fields, potential energy surfaces, machine learning}, year = 2016, } #+END_SRC 1. The manuscript: [[./manuscript.org]] and [[./manuscript.pdf]] (this is the actual manuscript referenced in the above bibtex entry). 2. Supporting information: [[./supporting-information.org]] and [[./supporting-information.pdf]] (this describes how we generated the data in the manuscript, and how we performed the analysis to make the figures and conclusions). Author's note: In the paper, we mention that the raw DFT calculations are available here. That is practically true. We are not allowed to make the full raw files available because the POTCAR files in particular are protected by the VASP license. Instead, we have provided the vasprun.xml files. See [[./dft-vasprun.org]] for details.