Dataset

Carbon_GAP_JCP_2020

Download Original Data Files 34.8 MB

Download Dataset Parquet Files 58.0 MB

Find on Hugging Face 🤗

Species content of dataset

Dataset viewer powered by Hugging Face

Name :

Carbon_GAP_JCP_2020

Extended ID :

Carbon_GAP_JCP_2020__Rowe-Deringer-Gasparotto-Csanyi-Michaelides__DS_on6fusdw5n8q_0

ColabFit ID :

DS_on6fusdw5n8q_0

Files :

colabfitspec.json

Description :

GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional.

Authors :

Patrick Rowe, Volker L. Deringer, Piero Gasparotto, Gábor Csányi, Angelos Michaelides

DOI :

10.60732/fd1b78a8 https://commons.datacite.org/doi.org/10.60732/fd1b78a8 https://doi.datacite.org/dois/10.60732%2Ffd1b78a8 https://doi.org/10.60732/fd1b78a8 Cite as: Rowe, P., Deringer, V. L., Gasparotto, P., Csányi, G., and Michaelides, A. "Carbon GAP JCP 2020." ColabFit, 2023. https://doi.org/10.60732/fd1b78a8.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

16,906

Num. Atoms :

1,270,764

Downloads :

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

C (100.0%)

Methods :

DFT-optB88-vdW

Software :

VASP

Publication Link :

https://doi.org/10.1063/5.0005084

Data Source Link :

https://www.repository.cam.ac.uk/handle/1810/307452

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.