Name: Carbon GAP JCP 2020
License: CC-BY-4.0

Dataset

Carbon_GAP_JCP_2020

Name	Carbon_GAP_JCP_2020
Extended ID	Carbon_GAP_JCP_2020_RoweDeringerGasparottoCsanyiMichaelides__DS_on6fusdw5n8q_0
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.
Elements	C (100.0%)
Number of Data Objects	17,227
Number of Configurations	17,227
Number of Atoms	1,312,457
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_Liquid_Interface — Liquid interface configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_Crystalline_Bulk — Crystalline bulk configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_Graphene — Graphene configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_LD_Iter1 — LD_Iter1 configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_SACADA — SACADA configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_Graphite_Layer_Sep — Graphite layer sep configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_Dimer — Dimer configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_Liquid — Liquid configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_Amorphous_Surfaces — Amorphous surfaces configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_Amorphous_Bulk — Amorphous bulk configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_Surfaces — Surfaces configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_Single_Atom — Single atom configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_Nanotubes — Nanotube configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_Fullerenes — Fullerene configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_Defects — Defect configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_Diamond — Diamond configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_Graphite — Graphite configurations from Carbon_GAP_20 Carbon_GAP_JCP_2020_Crystalline_RSS — Crystalline RSS configurations from Carbon_GAP_20
Configuration Sets by ID	CS_v3p3naycnhne_0 CS_vi1bf7sw0m0g_0 CS_ze21ew3klyia_0 CS_ay7etqww72ow_0 CS_nrrzj8qfpa9t_0 CS_sj8jvxpzxx8l_0 CS_8bch4juxz54c_0 CS_a72l8u0ee60j_0 CS_9umc2pcddsv0_0 CS_c4dmppgcxcw7_0 CS_r8z8nlllfccs_0 CS_ync3sbwzdkeb_0 CS_dk86lxdk1wfw_0 CS_o3tjm9g6cbnd_0 CS_n8j5eps31s8t_0 CS_pcka60o3wozq_0 CS_htorgsdz56h4_0 CS_8m76jm6irtsc_0
Data Objects	Too many to display
ColabFit ID	DS_on6fusdw5n8q_0
Files	colabfitspec.json

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