10.6084/m9.figshare.1603022.v1
John Kitchin
John
Kitchin
Jacob Boes
Jacob
Boes
Michell C. Groenenboom
Michell C.
Groenenboom
Supporting information for "Neural network and ReaxFF comparison for Au properties, Int. J. Quantum Chem., 116(13), 979–987 (2016)."
Carnegie Mellon University
2018
density functional theory
atomistic potential
2018-06-12 00:00:00
Dataset
https://kilthub.cmu.edu/articles/dataset/Supporting_information_for_Neural_network_and_ReaxFF_comparison_for_Au_properties_Int_J_Quantum_Chem_116_13_979_987_2016_/6499292
This dataset contains the database files, ReaxFF files, and org files that describe the work in the manuscript, and how the figures were made from the data.