Dataset

mlearn_Si_train

Download Original Data Files 498.7 KB

Download Dataset Parquet Files 649.0 KB

Download Dataset XYZ Files 310.6 KB

Find on Hugging Face 🤗

Species content of dataset

Dataset viewer powered by Hugging Face

Name :

mlearn_Si_train

Extended ID :

mlearn_Si_train__Zuo-Chen-Li-Deng-Chen-Behler-Csanyi-Shapeev-Thompson-Wood-Ong__DS_eltotrjoqonr_0

ColabFit ID :

DS_eltotrjoqonr_0

Files :

colabfitspec.json

Description :

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Si configurations

Authors :

Yunxing Zuo, Chi Chen, Xiangguo Li, Zhi Deng, Yiming Chen, Jörg Behler, Gábor Csányi, Alexander V. Shapeev, Aidan P. Thompson, Mitchell A. Wood, Shyue Ping Ong

DOI :

10.60732/c2471ffc https://commons.datacite.org/doi.org/10.60732/c2471ffc https://doi.datacite.org/dois/10.60732%2Fc2471ffc https://doi.org/10.60732/c2471ffc Cite as: Zuo, Y., Chen, C., Li, X., Deng, Z., Chen, Y., Behler, J., Csányi, G., Shapeev, A. V., Thompson, A. P., Wood, M. A., and Ong, S. P. "mlearn Si train." ColabFit, 2023. https://doi.org/10.60732/c2471ffc.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

214

Num. Atoms :

13,233

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

Si (100.0%)

Methods :

DFT-PBE

Software :

VASP

Publication Link :

https://doi.org/10.1021/acs.jpca.9b08723

Data Source Link :

https://github.com/materialsvirtuallab/mlearn/tree/master/data

Configuration Sets by Name :

Configuration Sets by ID :

Report an issue with this dataset

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.