Supporting information for "Neural network and ReaxFF comparison for Au properties, Int. J. Quantum Chem., 116(13), 979–987 (2016)."
John Kitchin
Jacob Boes
Michell C. Groenenboom
10.6084/m9.figshare.1603022.v1
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.
2018-06-12 00:00:00
density functional theory
atomistic potential