Datasets:

colabfit
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3BPA_isolated_atoms

property_id string	property_hash string	last_modified timestamp[us]	dataset_id string	multiplicity int32	software string	method string	energy float64	atomic_forces list	cauchy_stress list	cauchy_stress_volume_normalized bool	electronic_band_gap float64	electronic_band_gap_type string	formation_energy float64	adsorption_energy float64	atomization_energy float64	max_force_norm float64	mean_force_norm float64	energy_above_hull float64	configuration_id string	configuration_hash string	structure_hash string	cell list	positions list	pbc list	chemical_formula_hill string	chemical_formula_reduced string	chemical_formula_anonymous string	elements list	elements_ratios list	atomic_numbers list	nsites int32	nelements int32	dimension_types list	names list	labels list	property_metadata_path string	configuration_metadata_path string	hash string	configuration_metadata string	property_metadata string
PO_4636522803576413551226671	463652280357641355122667106383723064263596565851377612908205205679213348580245668760265025359416234258027605518613196581413980310035573891153784293109920	2025-04-16T21:21:56	DS_gaq0fec8i6ik_0	1	ORCA	DFT-ωB97X	-2,041.9816	[]	[]	null	null	null	null	null	null	null	null	null	CO_1072464742534360049154360	10724647425343600491543603440198835714046267828842489763077938601156727635732616689595395184369652621271704375006990574722435356386439778419771386718680991	7988013967322448561611527531079867304738787959790548296554353197717212636857665875269540375107154667823251225920915244380453412966376679308340093187630650	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ 0, 0, 0 ] ]	[ false, false, false ]	O	O	A	[ "O" ]	[ 1 ]	[ 8 ]	1	1	[ 0, 0, 0 ]	[ "iso_atoms_3", "isolated_2" ]	null	data/MD/5202/MD_1086845055867124744315202.json	data/MD/5202/MD_1086845055867124744315202.json	null	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_1143004233327217287120831	11430042333272172871208314629428017163719695399607143074375988052695633781620033900671677322568043554379220092381348824762744267598775016645545993241941379	2025-04-16T15:43:19	DS_gaq0fec8i6ik_0	1	ORCA	DFT-ωB97X	-1,029.489	[]	[]	null	null	null	null	null	null	null	null	null	CO_4222767731330959127956915	422276773133095912795691520019243819973655462859492300816103067917560324401352438256548211829562514826470949510737123193579743096494162595215084035255608	2115270494322288387356096806903702898139127958177108128964472579251154493722544690889362392668992575802248527905119710348078160245273569166767371269357842	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ 0, 0, 0 ] ]	[ false, false, false ]	C	C	A	[ "C" ]	[ 1 ]	[ 6 ]	1	1	[ 0, 0, 0 ]	[ "iso_atoms_0", "isolated_1" ]	null	data/MD/5202/MD_1086845055867124744315202.json	data/MD/5202/MD_1086845055867124744315202.json	null	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_2981836178143954684066038	2981836178143954684066038559315527640273284084830087382597497247127014393737163686772538971682739219740851249088426000263566474513699459786447545859179680	2025-04-16T21:29:37	DS_gaq0fec8i6ik_0	1	ORCA	DFT-ωB97X	-13.587223	[]	[]	null	null	null	null	null	null	null	null	null	CO_3816419547153311595663069	3816419547153311595663069853565755046652055882790120049542916629827495275623505821705101541515016425396392873803923683706924674723191391911052058559983730	5414482145496453760092736487583032769733168151058236301101513334542944328190517648565945827776166264206432413933422944279567124249977094950389536800335046	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ 0, 0, 0 ] ]	[ false, false, false ]	H	H	A	[ "H" ]	[ 1 ]	[ 1 ]	1	1	[ 0, 0, 0 ]	[ "iso_atoms_1", "isolated_0", "orbnet-denali_457680" ]	null	data/MD/5202/MD_1086845055867124744315202.json	data/MD/5591/MD_1421809675500575071475591.json	null	{"charge": 1, "xtb1-energy": 0.2350495, "hash": "1421809675500575071475591808659861603558245502297622535559107883485189520092270305834836178025691759151047438943017972129482788257957368320049025258274393", "id": "MD_1421809675500575071475591"}	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
PO_3000483643159479474887089	3000483643159479474887089835988644071600612282053575178338082329499733012011548050678980676814953311293418202129407189789671232614746303356284663833600515	2025-04-16T16:42:03	DS_gaq0fec8i6ik_0	1	ORCA	DFT-ωB97X	-1,484.981457	[]	[]	null	null	null	null	null	null	null	null	null	CO_6127353652697531493277067	6127353652697531493277067419950720867599539051220651686481081137156930961166344000384059273050618677078190355925179619071121508994545413288984509383098827	12136979007219376899142646512668908311814804937027159771631835579181904972672828343907833782647358180451089640899661224320222737992319454019374358157858564	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ 0, 0, 0 ] ]	[ false, false, false ]	N	N	A	[ "N" ]	[ 1 ]	[ 7 ]	1	1	[ 0, 0, 0 ]	[ "iso_atoms_2" ]	null	data/MD/5202/MD_1086845055867124744315202.json	data/MD/5202/MD_1086845055867124744315202.json	null	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}	{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}

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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Dataset Name

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.

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

C, H, N, O

Properties included

energy, cauchy stress

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:

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