Published January 25, 2024
| Version v1
Dataset
Open
GaAs training data visualization
Authors/Creators
- 1. École Polytechnique Fédérale de Lausanne
Description
A collection of Ga(x)As(1-x) structures to train a MLIP, including force and energy data.
The structures are stored in extended xyz format, and have been converted to have structural data expressed in Å, energies in eV, and forces in eV/Å.
The data also contains a gzipped json file that can be visualized using http://chemiscope.org
Files
Files
(80.3 MB)
| Name | Size | Download all |
|---|---|---|
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md5:0bb814a491b540eee93a3720d0469778
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23.3 MB | Download |
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md5:65b140cdf934c3ccc1dfe7bae81861d3
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56.9 MB | Download |
Additional details
Related works
- Is variant form of
- Dataset: 10.24435/materialscloud:tb-dq (DOI)
References
- G. Imbalzano and M. Ceriotti, "Modeling the Ga/As binary system across temperatures and compositions from first principles," Phys. Rev. Materials 5(6), 063804 (2021).