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

Dataset

Carbon_GAP_JCP_2020

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Name	Carbon_GAP_JCP_2020
Extended ID	Carbon_GAP_JCP_2020__Rowe-Deringer-Gasparotto-Csányi-Michaelides__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.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	C (100.0%)
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_8bch4juxz54c_0 CS_8m76jm6irtsc_0 CS_9umc2pcddsv0_0 CS_a72l8u0ee60j_0 CS_ay7etqww72ow_0 CS_c4dmppgcxcw7_0 CS_dk86lxdk1wfw_0 CS_htorgsdz56h4_0 CS_n8j5eps31s8t_0 CS_nrrzj8qfpa9t_0 CS_o3tjm9g6cbnd_0 CS_pcka60o3wozq_0 CS_r8z8nlllfccs_0 CS_sj8jvxpzxx8l_0 CS_v3p3naycnhne_0 CS_vi1bf7sw0m0g_0 CS_ync3sbwzdkeb_0 CS_ze21ew3klyia_0
Calculated Properties	PO_1006492503552332229163873 PO_1016904867815845164606446 PO_1050301301369230421677972 PO_1054361779784525796771813 PO_1082528531034680753981919 PO_1095745881373116436578047 PO_1099271894779437395347551 PO_1103346485891613002491225 PO_1107212001081083768051865 PO_1111619612388184909683925 PO_1123698079973647819370371 PO_1124865084649012886423451 PO_1165238085153685600824226 PO_1196551135007773444953179 PO_1215203887138605951485717 PO_1243881439798630690947733 PO_1246658371534575604075976 PO_1262017498745151984217966 PO_1272093765955060691568491 PO_1277480230522852575561415 PO_1281796426485397114121776 PO_1288263972678391219205898 PO_1331494084675735236573798 PO_1387349709918641608749183 PO_1395173626185195388927973 PO_1636714783654298914831552 PO_2439260570260720131404848 PO_2564718470706242997741624 PO_2725058695287556161508663 PO_2903668891378932521377857 PO_2955172440390236344368992 PO_3046682712632853522409508 PO_3518408560434736533476362 PO_3545501368612302004556428 PO_3575407832068987261660505 PO_3742945395879555123899607 PO_4144277031936260693342755 PO_4269974146198506985453377 PO_4342611335794840318091124 PO_4373939163203449987781606 PO_4508483061138336147985115 PO_4568436994554517528529436 PO_4775147742569454668581364 PO_4816688799232661660064858 PO_4986826404875126442231200 PO_5042392642855676532591593 PO_5082924653229829182295027 PO_5208483684778765490647231 PO_5220184644045068359405274 PO_5286889311935250820532336 PO_5374477641699995047666451 PO_5378472226123436874395163 PO_5409242299239660307935825 PO_5471287697731048288913317 PO_5558546458498337097736864 PO_5628880322984253815781402 PO_5658333083730854657033733 PO_5661556589717083118864589 PO_5710516708192612749947728 PO_5799734247364103500167903 PO_5857866340508002679227827 PO_6328121687076173942986533 PO_6591962796741241356267942 PO_6943001833500049262278610 PO_7346343141834974810090899 PO_7579925360406007562345974 PO_7710620810460776375933394 PO_7755712887167977141439286 PO_7778354810797029757829135 PO_7820600231285551368488887 PO_8219816095605997212739842 PO_8688473442320576499443004 PO_9278725204765143372416011 PO_9700691490595501145729719 PO_9928973922020547465007231 PO_9989339755834320006746445
ColabFit ID	DS_on6fusdw5n8q_0
Files	colabfitspec.json

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