Dataset

Carbon_GAP_JCP_2020_train



Dataset Downloads Coming Soon

Name Carbon_GAP_JCP_2020_train
Extended ID Carbon_GAP_JCP_2020_train__Rowe-Deringer-Gasparotto-Csányi-Michaelides__DS_sz9me9r61581_0
Description Training data generated for GAP-20. 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 10.60732/9d095830
https://commons.datacite.org/doi.org/10.60732/9d095830
https://doi.datacite.org/dois/10.60732%2F9d095830
https://doi.org/10.60732/9d095830

Cite as: Rowe, P., Deringer, V. L., Gasparotto, P., Csányi, G., and Michaelides, A. "Carbon GAP JCP 2020 train." ColabFit, 2023. https://doi.org/10.60732/9d095830.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (100.0%)
Number of Configurations 6,088
Number of Atoms 400,275
Links https://www.repository.cam.ac.uk/handle/1810/307452
https://doi.org/10.1063/5.0005084
Configuration Sets by Name Carbon_GAP_JCP_2020_train_Graphite — Graphite configurations from Carbon_GAP_20
Carbon_GAP_JCP_2020_train_Crystalline_RSS — Crystalline RSS configurations from Carbon_GAP_20
Carbon_GAP_JCP_2020_train_Liquid_Interface — Liquid interface configurations from Carbon_GAP_20
Carbon_GAP_JCP_2020_train_Graphene — Graphene configurations from Carbon_GAP_20
Carbon_GAP_JCP_2020_train_SACADA — SACADA configurations from Carbon_GAP_20
Carbon_GAP_JCP_2020_train_Graphite_Layer_Sep — Graphite layer sep configurations from Carbon_GAP_20
Carbon_GAP_JCP_2020_train_Dimer — Dimer configurations from Carbon_GAP_20
Carbon_GAP_JCP_2020_train_Liquid — Liquid configurations from Carbon_GAP_20
Carbon_GAP_JCP_2020_train_Amorphous_Surfaces — Amorphous surfaces configurations from Carbon_GAP_20
Carbon_GAP_JCP_2020_train_Surfaces — Surfaces configurations from Carbon_GAP_20
Carbon_GAP_JCP_2020_train_Nanotubes — Nanotube configurations from Carbon_GAP_20
Carbon_GAP_JCP_2020_train_Fullerenes — Fullerene configurations from Carbon_GAP_20
Carbon_GAP_JCP_2020_train_Defects — Defect configurations from Carbon_GAP_20
Carbon_GAP_JCP_2020_train_Diamond — Diamond configurations from Carbon_GAP_20
Configuration Sets by ID CS_c6k46emhb2yt_0
CS_e5nuw0syw9lo_0
CS_62tegjczevj4_0
CS_mxqz0xqt7ups_0
CS_81gb2ufofoq6_0
CS_dcr9ywk107o2_0
CS_r8rrz6x1n1ak_0
CS_vbn4k5ke0om7_0
CS_cibbs7lwyfvl_0
CS_i7v8f574josi_0
CS_w0g1bz710uvc_0
CS_ptz9ebrm47yf_0
CS_jvkx2713uxk3_0
CS_0qtb2yayqgrp_0
Calculated Properties
ColabFit ID DS_sz9me9r61581_0
Files colabfitspec.json

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.