U.S. Department of EnergyOffice of Scientific and Technical Information
Prototype crystal structures for exa-AMD framework
Abstract
This dataset provides a curated collection of initial crystal structure prototypes for the exa-AMD framework, serving as templates for generating hypothetical candidates in multinary materials discovery through elemental substitution and scaling. It includes 36553 ternary and 5254 quaternary unique structures sourced from public databases such as Materials Project, GNoME, OQMD, AFLOW, and NovoMag, formatted in CIF.
- Publication Date:
- Other Number(s):
- AL-DS-28
- DOE Contract Number:
- AC02-07CH11358
- Research Org.:
- Ames National Laboratory
- Sponsoring Org.:
- Department of Energy, BES
- Subject:
- Machine learning; Materials Science; Materials discovery; Physics; exa-AMD
- OSTI Identifier:
- 2589191
- DOI:
- https://doi.org/10.5281/zenodo.17180192
Citation Formats
Xia, Weiyi. Prototype crystal structures for exa-AMD framework. United States: N. p., 2025.
Web. doi:10.5281/zenodo.17180192.
Xia, Weiyi. Prototype crystal structures for exa-AMD framework. United States. doi:https://doi.org/10.5281/zenodo.17180192
Xia, Weiyi. 2025.
"Prototype crystal structures for exa-AMD framework". United States. doi:https://doi.org/10.5281/zenodo.17180192. https://www.osti.gov/servlets/purl/2589191. Pub date:Wed Jan 01 04:00:00 UTC 2025
@article{osti_2589191,
title = {Prototype crystal structures for exa-AMD framework},
author = {Xia, Weiyi},
abstractNote = {This dataset provides a curated collection of initial crystal structure prototypes for the exa-AMD framework, serving as templates for generating hypothetical candidates in multinary materials discovery through elemental substitution and scaling. It includes 36553 ternary and 5254 quaternary unique structures sourced from public databases such as Materials Project, GNoME, OQMD, AFLOW, and NovoMag, formatted in CIF.},
doi = {10.5281/zenodo.17180192},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jan 01 04:00:00 UTC 2025},
month = {Wed Jan 01 04:00:00 UTC 2025}
}
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