Datasets:

colabfit
/

3BPA_isolated_atoms

chemical_formula_hill string	chemical_formula_reduced string	chemical_formula_anonymous string	atomic_numbers sequence	elements sequence	elements_ratios sequence	nelements int32	nsites int32	cell sequence	positions sequence	pbc sequence	dimension_types sequence	structure_hash string	multiplicity int32	software string	method string	adsorption_energy float64	atomic_forces sequence	atomization_energy float64	cauchy_stress sequence	cauchy_stress_volume_normalized bool	electronic_band_gap float64	electronic_band_gap_type string	energy float64	formation_energy float64	max_force_norm float64	mean_force_norm float64	property_object_metadata string	property_object_metadata_id string	property_object_last_modified timestamp[ns]	property_object_hash string	property_object_id string	configuration_metadata string	configuration_metadata_id string	configuration_labels sequence	configuration_names sequence	configuration_dataset_ids sequence	configuration_last_modified timestamp[ns]	configuration_hash string	configuration_id string	dataset_name string	dataset_authors sequence	dataset_description string	dataset_elements sequence	dataset_nelements int32	dataset_nproperty_objects int64	dataset_nconfigurations int32	dataset_nsites int64	dataset_atomic_forces_count int64	dataset_cauchy_stress_count int64	dataset_energy_count int64	dataset_energy_mean float64	dataset_energy_variance float64	dataset_last_modified timestamp[ns]	dataset_dimension_types sequence	dataset_nperiodic_dimensions sequence	dataset_publication_year string	dataset_total_elements_ratios sequence	dataset_license string	dataset_links string	dataset_doi string	dataset_hash string	dataset_id string	dataset_extended_id string
O	O	A	[ 8 ]	[ "O" ]	[ 1 ]	1	1	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ 0, 0, 0 ] ]	[ false, false, false ]	[ 0, 0, 0 ]	7988013967322448561611527531079867304738787959790548296554353197717212636857665875269540375107154667823251225920915244380453412966376679308340093187630650	1	ORCA	DFT-ωB97X	null	[]	null	[]	null	null	null	-2,041.9816	null	null	null	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}	MD_1086845055867124744315202	2024-08-16T14:52:12	11450983074571727709497739197267881163173317177982461378925354157543436274178404840845668941835856660207322518162192883440322630851864572030714847383993797	PO_1145098307457172770949773	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}	MD_1086845055867124744315202	null	[ "iso_atoms_3", "isolated_2" ]	[ "DS_e22u3j5sbilx_0", "DS_gaq0fec8i6ik_0" ]	2023-12-01T23:31:06	7988013967322448561611527531079867304738787959790548296554353197717212636857665875269540375107154667823251225920915244380453412966376679308340093187630650	CO_7988013967322448561611527	3BPA_isolated_atoms	[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]	Reference C, H, O, and N atoms from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.	[ "N", "H", "C", "O" ]	4	4	4	4	4	4	4	-1,142.50982	737,858.747344	2023-12-01T18:03:10	[ [ 0, 0, 0 ] ]	[ 0 ]	2023	[ 0.25, 0.25, 0.25, 0.25 ]	CC-BY-4.0	{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}	10.60732/bfdb46b7	2996257119903507386989887630595933273256526474702310241562512685422466965992196314127604876969302523563887619966835199069537065345351005935741552921548167	DS_gaq0fec8i6ik_0	3BPA_isolated_atoms__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_gaq0fec8i6ik_0
C	C	A	[ 6 ]	[ "C" ]	[ 1 ]	1	1	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ 0, 0, 0 ] ]	[ false, false, false ]	[ 0, 0, 0 ]	2115270494322288387356096806903702898139127958177108128964472579251154493722544690889362392668992575802248527905119710348078160245273569166767371269357842	1	ORCA	DFT-ωB97X	null	[]	null	[]	null	null	null	-1,029.489	null	null	null	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}	MD_1086845055867124744315202	2024-08-16T15:03:59	600401396541242799731077609755715373900688512691581497825174636598429694064839936632521698886362383623002043305438163181199056017231959861630879671120436	PO_6004013965412427997310776	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}	MD_1086845055867124744315202	null	[ "iso_atoms_0", "isolated_1" ]	[ "DS_e22u3j5sbilx_0", "DS_gaq0fec8i6ik_0" ]	2023-12-01T23:31:06	2115270494322288387356096806903702898139127958177108128964472579251154493722544690889362392668992575802248527905119710348078160245273569166767371269357842	CO_2115270494322288387356096	3BPA_isolated_atoms	[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]	Reference C, H, O, and N atoms from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.	[ "N", "H", "C", "O" ]	4	4	4	4	4	4	4	-1,142.50982	737,858.747344	2023-12-01T18:03:10	[ [ 0, 0, 0 ] ]	[ 0 ]	2023	[ 0.25, 0.25, 0.25, 0.25 ]	CC-BY-4.0	{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}	10.60732/bfdb46b7	2996257119903507386989887630595933273256526474702310241562512685422466965992196314127604876969302523563887619966835199069537065345351005935741552921548167	DS_gaq0fec8i6ik_0	3BPA_isolated_atoms__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_gaq0fec8i6ik_0
H	H	A	[ 1 ]	[ "H" ]	[ 1 ]	1	1	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ 0, 0, 0 ] ]	[ false, false, false ]	[ 0, 0, 0 ]	5414482145496453760092736487583032769733168151058236301101513334542944328190517648565945827776166264206432413933422944279567124249977094950389536800335046	1	ORCA	DFT-ωB97X	null	[]	null	[]	null	null	null	-13.587223	null	null	null	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}	MD_1086845055867124744315202	2024-08-16T14:32:35	13385280386178310562071503495968477904385276648203865515745500768118051964134890754178874751755575280055322079792280700715628043125819722074770632395091625	PO_1338528038617831056207150	{"charge": 1, "xtb1-energy": 0.2350495, "hash": "1421809675500575071475591808659861603558245502297622535559107883485189520092270305834836178025691759151047438943017972129482788257957368320049025258274393", "id": "MD_1421809675500575071475591"}	MD_1421809675500575071475591	null	[ "iso_atoms_1", "isolated_0", "orbnet-denali_457680" ]	[ "DS_e22u3j5sbilx_0", "DS_5obi9nxcgmof_0", "DS_gaq0fec8i6ik_0" ]	2023-12-05T16:40:37	5414482145496453760092736487583032769733168151058236301101513334542944328190517648565945827776166264206432413933422944279567124249977094950389536800335046	CO_5414482145496453760092736	3BPA_isolated_atoms	[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]	Reference C, H, O, and N atoms from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.	[ "N", "H", "C", "O" ]	4	4	4	4	4	4	4	-1,142.50982	737,858.747344	2023-12-01T18:03:10	[ [ 0, 0, 0 ] ]	[ 0 ]	2023	[ 0.25, 0.25, 0.25, 0.25 ]	CC-BY-4.0	{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}	10.60732/bfdb46b7	2996257119903507386989887630595933273256526474702310241562512685422466965992196314127604876969302523563887619966835199069537065345351005935741552921548167	DS_gaq0fec8i6ik_0	3BPA_isolated_atoms__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_gaq0fec8i6ik_0
N	N	A	[ 7 ]	[ "N" ]	[ 1 ]	1	1	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ 0, 0, 0 ] ]	[ false, false, false ]	[ 0, 0, 0 ]	12136979007219376899142646512668908311814804937027159771631835579181904972672828343907833782647358180451089640899661224320222737992319454019374358157858564	1	ORCA	DFT-ωB97X	null	[]	null	[]	null	null	null	-1,484.981457	null	null	null	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}	MD_1086845055867124744315202	2024-08-16T15:26:09	8154993424335654094198935238624543089096188835519018109495033972509836341387007921076204856462101641358480613641986309479168165746925877678708586062466218	PO_8154993424335654094198935	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}	MD_1086845055867124744315202	null	[ "iso_atoms_2" ]	[ "DS_gaq0fec8i6ik_0" ]	2023-12-01T23:03:09	12136979007219376899142646512668908311814804937027159771631835579181904972672828343907833782647358180451089640899661224320222737992319454019374358157858564	CO_1213697900721937689914264	3BPA_isolated_atoms	[ "Dávid Péter Kovács", "Cas van der Oord", "Jiri Kucera", "Alice E. A. Allen", "Daniel J. Cole", "Christoph Ortner", "Gábor Csányi" ]	Reference C, H, O, and N atoms from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.	[ "N", "H", "C", "O" ]	4	4	4	4	4	4	4	-1,142.50982	737,858.747344	2023-12-01T18:03:10	[ [ 0, 0, 0 ] ]	[ 0 ]	2023	[ 0.25, 0.25, 0.25, 0.25 ]	CC-BY-4.0	{'source-publication': 'https://doi.org/10.1021/acs.jctc.1c00647', 'source-data': 'https://doi.org/10.1021/acs.jctc.1c00647', 'other': None}	10.60732/bfdb46b7	2996257119903507386989887630595933273256526474702310241562512685422466965992196314127604876969302523563887619966835199069537065345351005935741552921548167	DS_gaq0fec8i6ik_0	3BPA_isolated_atoms__Kovács-Oord-Kucera-Allen-Cole-Ortner-Csányi__DS_gaq0fec8i6ik_0

Dataset

3BPA isolated atoms

Description

Reference C, H, O, and N atoms from 3BPA, used to showcase the performance of linear atomic cluster expansion (ACE) force fields in a machine learning model to predict the potential energy surfaces of organic molecules.

Additional details stored in dataset columns prepended with "dataset_".

Dataset authors

Dávid Péter Kovács, Cas van der Oord, Jiri Kucera, Alice E. A. Allen, Daniel J. Cole, Christoph Ortner, Gábor Csányi

Publication

https://doi.org/10.1021/acs.jctc.1c00647

Original data link

https://doi.org/10.1021/acs.jctc.1c00647

License

CC-BY-4.0

Number of unique molecular configurations

Number of atoms

Elements included

N, H, C, O

Properties included

energy, atomic forces, cauchy stress

Cite this dataset

Kovács, D. P., Oord, C., Kucera, J., Allen, A. E. A., Cole, D. J., Ortner, C., and Csányi, G. 3BPA isolated atoms. ColabFit, 2023. https://doi.org/10.60732/bfdb46b7

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Size of the auto-converted Parquet files:

72.7 kB

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