.DB
data.db (41.13 MB)
.MITCH
ffield.reax.mitch (16.74 kB)
DOCUMENT
manuscript-toc.pdf (282.68 kB)
TEXT
manuscript.bib (26.27 kB)
.DB
md-6atom-old.db (5.76 MB)
.DB
md-6atom.db (3.46 MB)
.DB
minima-38atom.db (598 kB)
TEXT
neural-parameters.json (7.61 kB)
ARCHIVE
images.zip (4.34 MB)
.ORG
manuscript.org (45.51 kB)
DOCUMENT
manuscript.pdf (1.8 MB)
.ORG
supporting-information.org (71.1 kB)
DOCUMENT
supporting-information.pdf (23.05 MB)
ARCHIVE
dft-vasprun.zip (46.32 MB)
.ORG
dft-vasprun.org (251.51 kB)
.ORG
README.org (1.43 kB)
TEXT
README.txt (1.43 kB)
1/0
Supporting information for "Neural network and ReaxFF comparison for Au properties, Int. J. Quantum Chem., 116(13), 979–987 (2016)."
dataset
posted on 2018-06-12, 00:00 authored by John KitchinJohn Kitchin, Jacob BoesJacob Boes, John Keith, Michell C. GroenenboomThis 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.
