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BOTnet_ACAC_2022_isolated

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_1141366531728433634687960	11413665317284336346879601298858372926841914300732591354204418326130538397374229982713155348904970201731345265936491351646375825324873924543322496820772172	2025-04-16T21:44:51	DS_e22u3j5sbilx_0	1	ORCA 5.0	DFT-PBE-D3	-2,037.796869	[]	[]	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_7440052598216284532832824	7440052598216284532832824099018168586816532635308347436098330133587816004512574942895258701153947279225973055827160054996615451654207645433931688385921866	2025-04-16T17:48:35	DS_e22u3j5sbilx_0	1	ORCA 5.0	DFT-PBE-D3	-1,026.8539	[]	[]	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_2624002887281405457469828	2624002887281405457469828467428683418865512128929856630070332266983697788680731955478776274975297547734542868866578657520782499169631397485681725526597896	2025-04-17T18:16:17	DS_e22u3j5sbilx_0	1	ORCA 5.0	DFT-PBE-D3	-13.568422	[]	[]	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"}

Cite this dataset
Batatia, I., Batzner, S., Kovács, D. P., Musaelian, A., Simm, G. N. C., Drautz, R., Ortner, C., Kozinsky, B., and Csányi, G. BOTnet ACAC 2022 isolated. ColabFit, 2023. https://doi.org/10.60732/1e359db4

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Dataset Name

BOTnet ACAC 2022 isolated

Description

Energies of the isolated atoms evalauted at the reference DFT settings. Acetylacetone dataset generated from a long molecular dynamics simulation at 300 K using a Langevin thermostat at the semi-empirical GFN2-xTB level of theory. Configurations were sampled at an interval of 1 ps and the resulting set of configurations were recomputed with density functional theory using the PBE exchange-correlation functional with D3 dispersion correction and def2-SVP basis set and VeryTightSCF convergence settings using the ORCA electronic structure package.

Dataset authors

Ilyes Batatia, Simon Batzner, Dávid Péter Kovács, Albert Musaelian, Gregor N. C. Simm, Ralf Drautz, Christoph Ortner, Boris Kozinsky, Gábor Csányi

Publication

https://doi.org/10.1038/s42256-024-00956-x

Original data link

https://github.com/davkovacs/BOTNet-datasets

License

MIT

Number of unique molecular configurations

Number of atoms

Elements included

C, H, O

Properties included

energy

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).

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