Dataset

Carbon_GAP_JCP_2020_train



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Name Carbon_GAP_JCP_2020_train
Extended ID Carbon_GAP_JCP_2020_train_RoweDeringerGasparottoCsanyiMichaelides__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
Elements C (100.0%)
Number of Data Objects 6,088
Number of Configurations 6,088
Number of Atoms 400,275
Links https://doi.org/10.1063/5.0005084
https://www.repository.cam.ac.uk/handle/1810/307452
Configuration Sets by Name 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
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
Configuration Sets by ID 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
CS_c6k46emhb2yt_0
CS_e5nuw0syw9lo_0
Data Objects
ColabFit ID DS_sz9me9r61581_0
Files colabfitspec.json

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