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

Dataset

Carbon_GAP_JCP_2020_train

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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_0qtb2yayqgrp_0 CS_62tegjczevj4_0 CS_81gb2ufofoq6_0 CS_c6k46emhb2yt_0 CS_cibbs7lwyfvl_0 CS_dcr9ywk107o2_0 CS_e5nuw0syw9lo_0 CS_i7v8f574josi_0 CS_jvkx2713uxk3_0 CS_mxqz0xqt7ups_0 CS_ptz9ebrm47yf_0 CS_r8rrz6x1n1ak_0 CS_vbn4k5ke0om7_0 CS_w0g1bz710uvc_0
Calculated Properties	PO_1013955808188997986131111 PO_1053400656734246819169926 PO_1099753159257353428674911 PO_1117428005380912759782877 PO_1147930300576704027288952 PO_1169869652686187083046914 PO_1176414319193305187245992 PO_1182050300533474608185055 PO_1213814531595080712005360 PO_1221650078109314389483494 PO_1303929253561110480801570 PO_1325203172320151653244611 PO_1575355463055804668935969 PO_1583416531053519167093017 PO_2343030711549855531116734 PO_2630314496699103243145700 PO_2633600553912584147942490 PO_2647585850696094570049385 PO_2889658560922396197550376 PO_3847137932204448881608480 PO_4198311559798378682627698 PO_4281298436409128372311679 PO_4336870288352289183206054 PO_5761261688113121943190126 PO_6542911676119626624350263 PO_6871513569751420055273989 PO_6881412620684330625018298 PO_7484619380508622298394715 PO_7993971814125950477606981 PO_8323587599604959852650763 PO_8762554271978056876680394 PO_8897495023717507717725047 PO_9119658889146609825139158 PO_9401678417448262820345213 PO_9447005490712992690960214 PO_9513857595425400334472241 PO_9633986306981007521220803
ColabFit ID	DS_sz9me9r61581_0
Files	colabfitspec.json

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