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"Construction of Amorphous Structure Models via Relaxation of Random Arrangements of Molecules" dataset.
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
2 resources available
-
Amorphous_Molecule_Construction.zip
APPLICATION/ZIP -
README.txt
TEXT/PLAIN
Complete Metadata
| @type | dcat:Dataset |
|---|---|
| accessLevel | public |
| bureauCode |
[
"006:55"
]
|
| contactPoint |
{
"fn": "Jarod Worden",
"hasEmail": "mailto:jarod.worden@nist.gov"
}
|
| 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. |
| distribution |
[
{
"title": "Amorphous_Molecule_Construction.zip",
"mediaType": "application/zip",
"downloadURL": "https://data.nist.gov/od/ds/mds2-3831/Amorphous_Molecule_Construction.zip"
},
{
"title": "README.txt",
"mediaType": "text/plain",
"downloadURL": "https://data.nist.gov/od/ds/mds2-3831/README.txt"
}
]
|
| identifier | ark:/88434/mds2-3831 |
| issued | 2025-05-13 |
| keyword |
[
"CHIPS",
"Density functional theory",
"amorphous structures"
]
|
| language |
[
"en"
]
|
| license | https://www.nist.gov/open/license |
| modified | 2025-05-09 00:00:00 |
| programCode |
[
"006:045"
]
|
| publisher |
{
"name": "National Institute of Standards and Technology",
"@type": "org:Organization"
}
|
| theme |
[
"Chemistry:Theoretical chemistry and modeling",
"Materials:Modeling and computational material science"
]
|
| title | "Construction of Amorphous Structure Models via Relaxation of Random Arrangements of Molecules" dataset. |
