"Construction of Amorphous Structure Models via Relaxation of Random Arrangements of Molecules" dataset.

Description

Dataset and workflow for the Construction of Amorphous Structure Models via Relaxation of Random Arrangements of Molecules. This is associated with manuscript "Construction of Amorphous Structure Models via Relaxation of Random Arrangements of Molecules" by Jarod Worden, Eric Cockayne, and Kevin F. Garrity. The primary investigated systems are silicon, SiO2, HfO2, ZrCu, and Al2O3.

Resources

Name Format Description Link
47 README.txt https://data.nist.gov/od/ds/mds2-3831/README.txt
57 Amorphous_Molecule_Construction.zip https://data.nist.gov/od/ds/mds2-3831/Amorphous_Molecule_Construction.zip

Tags

  • chips
  • density-functional-theory
  • amorphous-structures

Topics

Categories