Name: Si PRX GAP
License: CC0-1.0

Dataset

Si_PRX_GAP

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Name	Si_PRX_GAP
Extended ID	Si_PRX_GAP__Bartók-Kermode-Bernstein-Csányi__DS_u9wd92plbetq_0
Description	The original DFT training data for the general-purpose silicon interatomic potential described in the associated publication. The kinds of configuration that we include are chosen using intuition and past experience to guide what needs to be included to obtain good coverage pertaining to a range of properties.
Authors	Albert P. Bartók James Kermode Noam Bernstein Gábor Csányi
DOI	10.60732/8e9bc5b0 https://commons.datacite.org/doi.org/10.60732/8e9bc5b0 https://doi.datacite.org/dois/10.60732%2F8e9bc5b0 https://doi.org/10.60732/8e9bc5b0 Cite as: Bartók, A. P., Kermode, J., Bernstein, N., and Csányi, G. "Si PRX GAP." ColabFit, 2023. https://doi.org/10.60732/8e9bc5b0. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Si (100.0%)
Number of Configurations	2,472
Number of Atoms	171,164
Links	https://doi.org/10.17863/CAM.65004 https://doi.org/10.1103/PhysRevX.8.041048
Configuration Sets by Name	si_prx_gap_isolated_atom — Reference atom si_prx_gap_bt — Beta-tin si_prx_gap_dia — Diamond si_prx_gap_sh — Simple hexagonal si_prx_gap_hex_diamond — Hexagonal diamond si_prx_gap_bcc — Body-centered-cubic si_prx_gap_bc8 — BC8 si_prx_gap_fcc — Face-centered-cubic si_prx_gap_hcp — Hexagonal-close-packed si_prx_gap_st12 — ST12 si_prx_gap_liq — Liquid si_prx_gap_amorph — Amorphous si_prx_gap_surface_001 — Diamond surface (001) si_prx_gap_surface_110 — Diamond surface (110) si_prx_gap_surface_111 — Diamond surface (111) si_prx_gap_surface_111_pandey — Pandey reconstruction of diamond (111) surface si_prx_gap_surface_111_3x3_das — Dimer-adatom-stacking-fault (DAS) reconstruction si_prx_gap_111adatom — Configurations with adatom on (111) surface si_prx_gap_crack_110_1-10 — Small (110) crack tip si_prx_gap_crack_111_1-10 — Small (111) crack tip si_prx_gap_decohesion — Decohesion of diamond-structure Si along various directions si_prx_gap_divacancy — Diamond divacancy configurations si_prx_gap_interstitial — Diamond interstitial configurations si_prx_gap_screw_disloc — Si screw dislocation core si_prx_gap_sp — sp bonded configurations si_prx_gap_sp2 — sp2 bonded configurations si_prx_gap_vacancy — Diamond vacancy configurations
Configuration Sets by ID	CS_1tika40udi0g_0 CS_38r8ms2gglbo_0 CS_3yz0kf5delka_0 CS_6p4nufow46e0_0 CS_7x9aj3qpup8d_0 CS_9z616enm3cbm_0 CS_aze6ibnpa1o7_0 CS_b6lly4y2cbv7_0 CS_fv4tjglvcldm_0 CS_fwqxu8pss33j_0 CS_fzlmyfu3y3fe_0 CS_h3w9f36qhsxe_0 CS_ibkqxz1vyixn_0 CS_ihsl0abaf8x2_0 CS_iid19xln6shp_0 CS_istb776auagr_0 CS_l5xmoi36gino_0 CS_lxi9p7uf2hc4_0 CS_qyhatp7j1x91_0 CS_rdvlj28fds59_0 CS_rvevbyjs7s6v_0 CS_scz7ti3a00mi_0 CS_sq042p5bh8s5_0 CS_uhe0u7ckcrgc_0 CS_vh1qumatsarf_0 CS_wettrfkeetbp_0 CS_wocn0t0zhcsx_0
Calculated Properties	PO_1033662419036444990790571 PO_1156895241939918553965573 PO_1175687114030506096404957 PO_1184299201768826843342014 PO_1228172822890998829556576 PO_1231139870290244281807884 PO_3545139973914250511165121 PO_4651861863846728245414775 PO_5428049339670268635274544 PO_6504938334951068099848055
ColabFit ID	DS_u9wd92plbetq_0
Files	colabfitspec.json

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