Datasets:

colabfit
/

SPICE_2023

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 string	atomization_energy float64	cauchy_stress string	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_energy_count int64	dataset_energy_mean float64	dataset_energy_variance float64	dataset_formation_energy_count int64	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
C14H21N5	C14H21N5	A21B14C5	[ 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 7, 7, 6, 6, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "H", "N" ]	[ 0.35, 0.525, 0.125 ]	3	40	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[ [ 4.2671685218811035, 0.28135132789611816, -4.543853759765625 ], [ 4.712349891662598, 4.620176792144775, 4.0377020835876465 ], [ 6.264008522033691, 5.198049068450928, -0.12654070556163788 ], [ 5.961771488189697, 5.911940097808838, 2.374823808670044 ], [ 2.853529453277588, -1.116844892501831, -2.9712910652160645 ], [ 5.227759838104248, 2.510300636291504, -3.6369242668151855 ], [ 3.572047472000122, 2.563901901245117, 3.1372365951538086 ], [ 2.659198522567749, -0.5802527666091919, -0.4769626259803772 ], [ 5.0776777267456055, 3.1611874103546143, -1.000846028327942 ], [ 3.779676675796509, 1.5473171472549438, 0.7120779156684875 ], [ 1.8354356288909912, -3.312422275543213, -3.9725024700164795 ], [ 1.8690849542617798, 1.3493024110794067, 4.9466681480407715 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0.0021460053976625204, 0.18228332698345184, 0.01217623334378004, 0.146121546626091, 0.7512969970703125, 0.0007275808020494878, 2.4270395442727022e-05, 0.00031160208163782954, 0.011164363473653793, 3.329545563701686e-07, 1.0629100870573893e-06, 4.436498329596361e-06, 5.504671776179748e-07, 3.710300688908319e-07, 9.129767590820848e-07, 0.000407450832426548, 0.0004332509124651551, 0.00017356655735056847, 0.015962371602654457, 0.014887869358062744, 0.03118518926203251, 0.0012667322298511863, 0.0009590063709765673, 0.02331705018877983, 0.023570377379655838, 0.0]], "hash": "7019826085741880896319105034019866027182422406538417770505090671957174950647088772887935289841291642340517652242919244964841736002280956585832232327429499", "id": "MD_7019826085741880896319105"}	MD_7019826085741880896319105	null	[ "104120991__SPICE_PubChem_Set_6_Single_Points_Dataset_v1.2__index_9" ]	[ "DS_kg0dv12aiq97_0" ]	2024-09-24T17:23:19	10003984228220232284066396336766076325325299295626839666139564542485116825805226100447431340060511972743905970133743520332115127641360865743381297108746270	CO_1000398422822023228406639	SPICE_2023	[ "Peter Eastman", "Pavan Kumar Behara", "David L. Dotson", "Raimondas Galvelis", "John E. Herr", "Josh T. Horton", "Yuezhi Mao", "John D. Chodera", "Benjamin P. Pritchard", "Yuanqing Wang", "Gianni De Fabritiis", "Thomas E. Markland" ]	SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical data for training potential functions. The emphasis is particularly on simulating drug-like small molecules interacting with proteins. Subsets of the dataset include the following: dipeptides: these provide comprehensive sampling of the covalent interactions found in proteins; solvated amino acids: these provide sampling of protein-water and water-water interactions; PubChem molecules: These sample a very wide variety of drug-like small molecules; monomer and dimer structures from DES370K: these provide sampling of a wide variety of non-covalent interactions; ion pairs: these provide further sampling of Coulomb interactions over a range of distances.	[ "Br", "C", "Ca", "Cl", "F", "H", "I", "K", "Li", "N", "Na", "O", "P", "S" ]	14	116,504	116,504	3,382,829	116,504	-33,894.629851	1,180,164,955.63582	116,504	2024-09-24T13:24:47	[ [ 0, 0, 0 ] ]	[ 0 ]	2023	[ 0.0028035706209211283, 0.36338697581225654, 0.000009755148723154496, 0.007808553137034121, 0.010667698544620494, 0.4583072333836561, 0.0005315078001282359, 0.0001670199705630997, 0.00003251716241051499, 0.06884533625554233, 0.0000555747866652438, 0.0677418220075564, 0.0013565568936532116, 0.018285878476269418 ]	MIT	{'source-publication': 'https://doi.org/10.1038/s41597-022-01882-6', 'source-data': 'https://doi.org/10.5281/zenodo.8222043', 'other': None}	10.60732/a613a175	10344831300530460386804971189390105092960047708531947096230893239196692905358334421951793568684828097599286018885711896840512665336430989027414416547021840	DS_kg0dv12aiq97_0	SPICE_2023__Eastman-Behara-Dotson-Galvelis-Herr-Horton-Mao-Chodera-Pritchard-Wang-Fabritiis-Markland__DS_kg0dv12aiq97_0
C18H17F2N5O4S	C18F2H17N5O4S	A18B17C5D4E2F	[ 8, 8, 8, 9, 9, 7, 7, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 6, 6, 6, 6, 6, 6, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "F", "H", "N", "O", "S" ]	[0.3829787234042553,0.0425531914893617,0.3617021276595745,0.10638297872340426,0.0851063829787234,0.0(...TRUNCATED)	6	47	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[[12.326171875,-0.8333173394203186,4.3589186668396],[-6.251590728759766,1.2607908248901367,-5.060969(...TRUNCATED)	[ false, false, false ]	[ 0, 0, 0 ]	"248475634259669166977534905740199632011504636948871167637821904724940585488868323747075443468160247(...TRUNCATED)	1	Psi4 1.4.1	DFT-ωB97M-D3(BJ)	null	null	null	null	null	null	null	-50,871.501644	-217.837848	null	null	"{\"basis-set\": \"def2-TZVPPD\", \"dft_total_gradient\": [[0.011989932507276535, 0.0166352093219757(...TRUNCATED)	MD_1018940532644510561594996	2025-04-16T23:05:56	"499578123640557917607863543939119324247889256429584189138394565695307402605517140515561479012057524(...TRUNCATED)	PO_4995781236405579176078635	"{\"mayer_indices\": [[0.0, 1.465637978981249e-06, 3.249500650781556e-06, 2.9331711175473174e-06, -4(...TRUNCATED)	MD_6636140288402748061332955	null	[ "335961822__SPICE_PubChem_Set_1_Single_Points_Dataset_v1.2__index_12" ]	[ "DS_kg0dv12aiq97_0" ]	2024-09-24T17:12:10	"100041941198530053541961559093442910637596302627410943983367795107199539120385521067567851551541116(...TRUNCATED)	CO_1000419411985300535419615	SPICE_2023	["Peter Eastman","Pavan Kumar Behara","David L. Dotson","Raimondas Galvelis","John E. Herr","Josh T.(...TRUNCATED)	"SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical (...TRUNCATED)	[ "Br", "C", "Ca", "Cl", "F", "H", "I", "K", "Li", "N", "Na", "O", "P", "S" ]	14	116,504	116,504	3,382,829	116,504	-33,894.629851	1,180,164,955.63582	116,504	2024-09-24T13:24:47	[ [ 0, 0, 0 ] ]	[ 0 ]	2023	[0.0028035706209211283,0.36338697581225654,9.755148723154496e-6,0.007808553137034121,0.0106676985446(...TRUNCATED)	MIT	"{'source-publication': 'https://doi.org/10.1038/s41597-022-01882-6', 'source-data': 'https://doi.or(...TRUNCATED)	10.60732/a613a175	"103448313005304603868049711893901050929600477085319470962308932391966929053583344219517935686848280(...TRUNCATED)	DS_kg0dv12aiq97_0	"SPICE_2023__Eastman-Behara-Dotson-Galvelis-Herr-Horton-Mao-Chodera-Pritchard-Wang-Fabritiis-Marklan(...TRUNCATED)
C6H16	C3H8	A8B3	[ 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "H" ]	[ 0.2727272727272727, 0.7272727272727273 ]	2	22	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[[0.0,0.0,0.0],[-1.0153687000274658,3.968235969543457,-2.603041172027588],[-0.6148034930229187,1.014(...TRUNCATED)	[ false, false, false ]	[ 0, 0, 0 ]	"287092711879580973780602131782657051119484625678609535646819093614205524898701548920519520605647256(...TRUNCATED)	1	Psi4 1.4.1	DFT-ωB97M-D3(BJ)	null	null	null	null	null	null	null	-6,487.495785	-86.94136	null	null	"{\"basis-set\": \"def2-TZVPPD\", \"dft_total_gradient\": [[0.0021425753366202116, 0.016557428985834(...TRUNCATED)	MD_5832873223523804099788868	2025-04-17T01:13:01	"103395252019613279752501414855633628271399385846235565733647410367184986438382200754402761598582765(...TRUNCATED)	PO_1033952520196132797525014	"{\"mayer_indices\": [[0.0, 0.07258828729391098, 0.6216965317726135, 1.0112476348876953, 0.971087157(...TRUNCATED)	MD_1517307339503427459071485	null	[ "ccc_ccc__SPICE_DES370K_Single_Points_Dataset_v1.0__index_381" ]	[ "DS_kg0dv12aiq97_0" ]	2024-09-24T17:08:28	"100097188522819676268749849721015340303224964288556545925995516581529798785201976459869812191408896(...TRUNCATED)	CO_1000971885228196762687498	SPICE_2023	["Peter Eastman","Pavan Kumar Behara","David L. Dotson","Raimondas Galvelis","John E. Herr","Josh T.(...TRUNCATED)	"SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical (...TRUNCATED)	[ "Br", "C", "Ca", "Cl", "F", "H", "I", "K", "Li", "N", "Na", "O", "P", "S" ]	14	116,504	116,504	3,382,829	116,504	-33,894.629851	1,180,164,955.63582	116,504	2024-09-24T13:24:47	[ [ 0, 0, 0 ] ]	[ 0 ]	2023	[0.0028035706209211283,0.36338697581225654,9.755148723154496e-6,0.007808553137034121,0.0106676985446(...TRUNCATED)	MIT	"{'source-publication': 'https://doi.org/10.1038/s41597-022-01882-6', 'source-data': 'https://doi.or(...TRUNCATED)	10.60732/a613a175	"103448313005304603868049711893901050929600477085319470962308932391966929053583344219517935686848280(...TRUNCATED)	DS_kg0dv12aiq97_0	"SPICE_2023__Eastman-Behara-Dotson-Galvelis-Herr-Horton-Mao-Chodera-Pritchard-Wang-Fabritiis-Marklan(...TRUNCATED)
C8H20O4	C2H5O	A5B2C	[ 8, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 8, 8, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "H", "O" ]	[ 0.25, 0.625, 0.125 ]	3	32	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[[-1.9539201259613037,4.270327568054199,3.0589375495910645],[2.760927677154541,4.0680131912231445,0.(...TRUNCATED)	[ false, false, false ]	[ 0, 0, 0 ]	"561666530212395351760703159762762681401382672021885374954939019907527660466850098233905186364576763(...TRUNCATED)	1	Psi4 1.4.1	DFT-ωB97M-D3(BJ)	null	null	null	null	null	null	null	-16,821.584421	-129.873035	null	null	"{\"basis-set\": \"def2-TZVPPD\", \"dft_total_gradient\": [[0.005847416818141937, -4.36130358139053e(...TRUNCATED)	MD_1470397960401960230592741	2025-04-16T20:29:32	"838335545004150186233742763147819445182616462625962974014329479543464060381609095439018344197696054(...TRUNCATED)	PO_8383355450041501862337427	"{\"mayer_indices\": [[0.0, 0.006054767407476902, 0.6205880641937256, 0.0075384387746453285, 0.12919(...TRUNCATED)	MD_5069531688165471237215326	null	[ "occcco_occcco__SPICE_DES370K_Single_Points_Dataset_v1.0__index_62" ]	[ "DS_kg0dv12aiq97_0" ]	2024-09-24T17:10:10	"100217879906225731326161853189449994683927530678177883179138736501668640196315925246726318609930289(...TRUNCATED)	CO_1002178799062257313261618	SPICE_2023	["Peter Eastman","Pavan Kumar Behara","David L. Dotson","Raimondas Galvelis","John E. Herr","Josh T.(...TRUNCATED)	"SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical (...TRUNCATED)	[ "Br", "C", "Ca", "Cl", "F", "H", "I", "K", "Li", "N", "Na", "O", "P", "S" ]	14	116,504	116,504	3,382,829	116,504	-33,894.629851	1,180,164,955.63582	116,504	2024-09-24T13:24:47	[ [ 0, 0, 0 ] ]	[ 0 ]	2023	[0.0028035706209211283,0.36338697581225654,9.755148723154496e-6,0.007808553137034121,0.0106676985446(...TRUNCATED)	MIT	"{'source-publication': 'https://doi.org/10.1038/s41597-022-01882-6', 'source-data': 'https://doi.or(...TRUNCATED)	10.60732/a613a175	"103448313005304603868049711893901050929600477085319470962308932391966929053583344219517935686848280(...TRUNCATED)	DS_kg0dv12aiq97_0	"SPICE_2023__Eastman-Behara-Dotson-Galvelis-Herr-Horton-Mao-Chodera-Pritchard-Wang-Fabritiis-Marklan(...TRUNCATED)
C8Cl9N	C8Cl9N	A9B8C	[ 17, 17, 17, 17, 17, 17, 17, 17, 17, 7, 6, 6, 6, 6, 6, 6, 6, 6 ]	[ "C", "Cl", "N" ]	[ 0.4444444444444444, 0.5, 0.05555555555555555 ]	3	18	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[[5.09193754196167,0.020018359646201134,-0.012393229641020298],[-1.293499231338501,9.197195053100586(...TRUNCATED)	[ false, false, false ]	[ 0, 0, 0 ]	"114610935618459475691123755804881483671394241429856589410817679824063593716995196471591765675188898(...TRUNCATED)	1	Psi4 1.4.1	DFT-ωB97M-D3(BJ)	null	null	null	null	null	null	null	-122,510.078291	-75.322525	null	null	"{\"basis-set\": \"def2-TZVPPD\", \"dft_total_gradient\": [[0.016748059540987015, 0.0208878964185714(...TRUNCATED)	MD_1195923827924213424479135	2025-04-16T20:25:12	"107722864908010726015879344319565166994174935778971915699112723757035584069766943065897765092819187(...TRUNCATED)	PO_1077228649080107260158793	"{\"mayer_indices\": [[0.0, 0.00011081252159783617, -0.0016283132135868073, -0.0006161900237202644, (...TRUNCATED)	MD_1279952618150896473175386	null	[ "135175676__SPICE_PubChem_Set_1_Single_Points_Dataset_v1.2__index_11" ]	[ "DS_kg0dv12aiq97_0" ]	2024-09-24T17:12:10	"100262307973968623431505204527034324677769107527889954280748947520921176398729832169733359673449737(...TRUNCATED)	CO_1002623079739686234315052	SPICE_2023	["Peter Eastman","Pavan Kumar Behara","David L. Dotson","Raimondas Galvelis","John E. Herr","Josh T.(...TRUNCATED)	"SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical (...TRUNCATED)	[ "Br", "C", "Ca", "Cl", "F", "H", "I", "K", "Li", "N", "Na", "O", "P", "S" ]	14	116,504	116,504	3,382,829	116,504	-33,894.629851	1,180,164,955.63582	116,504	2024-09-24T13:24:47	[ [ 0, 0, 0 ] ]	[ 0 ]	2023	[0.0028035706209211283,0.36338697581225654,9.755148723154496e-6,0.007808553137034121,0.0106676985446(...TRUNCATED)	MIT	"{'source-publication': 'https://doi.org/10.1038/s41597-022-01882-6', 'source-data': 'https://doi.or(...TRUNCATED)	10.60732/a613a175	"103448313005304603868049711893901050929600477085319470962308932391966929053583344219517935686848280(...TRUNCATED)	DS_kg0dv12aiq97_0	"SPICE_2023__Eastman-Behara-Dotson-Galvelis-Herr-Horton-Mao-Chodera-Pritchard-Wang-Fabritiis-Marklan(...TRUNCATED)
C6H9NS3	C6H9NS3	A9B6C3D	[ 16, 16, 16, 6, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "H", "N", "S" ]	[ 0.3157894736842105, 0.47368421052631576, 0.05263157894736842, 0.15789473684210525 ]	4	19	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[[-0.262612521648407,-2.6123669147491455,5.5866312980651855],[-3.558436870574951,1.4698277711868286,(...TRUNCATED)	[ false, false, false ]	[ 0, 0, 0 ]	"413990251227398328151538153442320457523681899179043127837700706573690268048351902221342898912259947(...TRUNCATED)	1	Psi4 1.4.1	DFT-ωB97M-D3(BJ)	null	null	null	null	null	null	null	-40,374.377106	-78.997996	null	null	"{\"basis-set\": \"def2-TZVPPD\", \"dft_total_gradient\": [[-0.014562106691300869, -0.00949613656848(...TRUNCATED)	MD_6849365164462770628898896	2025-04-17T01:37:22	"944295249781093589177561423290687991958503175483736797381787058034509727871401479688402401040323589(...TRUNCATED)	PO_9442952497810935891775614	"{\"mayer_indices\": [[0.0, 0.07708881050348282, 0.0005640835152007639, 1.7653244733810425, 0.072796(...TRUNCATED)	MD_3070913586674962976593645	null	[ "135178949__SPICE_PubChem_Set_3_Single_Points_Dataset_v1.2__index_48" ]	[ "DS_kg0dv12aiq97_0" ]	2024-09-24T17:14:16	"100341935185566027802698179278485466337335624869052982884487458800257353746153654617142480441131931(...TRUNCATED)	CO_1003419351855660278026981	SPICE_2023	["Peter Eastman","Pavan Kumar Behara","David L. Dotson","Raimondas Galvelis","John E. Herr","Josh T.(...TRUNCATED)	"SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical (...TRUNCATED)	[ "Br", "C", "Ca", "Cl", "F", "H", "I", "K", "Li", "N", "Na", "O", "P", "S" ]	14	116,504	116,504	3,382,829	116,504	-33,894.629851	1,180,164,955.63582	116,504	2024-09-24T13:24:47	[ [ 0, 0, 0 ] ]	[ 0 ]	2023	[0.0028035706209211283,0.36338697581225654,9.755148723154496e-6,0.007808553137034121,0.0106676985446(...TRUNCATED)	MIT	"{'source-publication': 'https://doi.org/10.1038/s41597-022-01882-6', 'source-data': 'https://doi.or(...TRUNCATED)	10.60732/a613a175	"103448313005304603868049711893901050929600477085319470962308932391966929053583344219517935686848280(...TRUNCATED)	DS_kg0dv12aiq97_0	"SPICE_2023__Eastman-Behara-Dotson-Galvelis-Herr-Horton-Mao-Chodera-Pritchard-Wang-Fabritiis-Marklan(...TRUNCATED)
C21H21N5O	C21H21N5O	A21B21C5D	[ 8, 7, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 6, 6, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "H", "N", "O" ]	[ 0.4375, 0.4375, 0.10416666666666667, 0.020833333333333332 ]	4	48	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[[-9.187037467956543,0.6749522089958191,-5.332347393035889],[1.8668524026870728,0.2633604109287262,2(...TRUNCATED)	[ false, false, false ]	[ 0, 0, 0 ]	"769742771471610696415740793840857822268882194912206389561121009737085080563537105158236438562148308(...TRUNCATED)	1	Psi4 1.4.1	DFT-ωB97M-D3(BJ)	null	null	null	null	null	null	null	-31,635.419997	-232.689455	null	null	"{\"basis-set\": \"def2-TZVPPD\", \"dft_total_gradient\": [[0.02178824320435524, -0.0156564190983772(...TRUNCATED)	MD_1223853405576587805171862	2025-04-16T20:56:02	"108758821164326998697733785332070981071481364022507449829096404881160277846051595813192005187606183(...TRUNCATED)	PO_1087588211643269986977337	"{\"mayer_indices\": [[0.0, -0.0001206752349389717, 1.3310071229934692, 0.00018691012519411743, 2.31(...TRUNCATED)	MD_3110792553587488441269403	null	[ "340131892__SPICE_PubChem_Set_5_Single_Points_Dataset_v1.2__index_46" ]	[ "DS_kg0dv12aiq97_0" ]	2024-09-24T17:16:49	"100350677336814838912909056387719321606114027531782902830910763683860583053887364871554764370559101(...TRUNCATED)	CO_1003506773368148389129090	SPICE_2023	["Peter Eastman","Pavan Kumar Behara","David L. Dotson","Raimondas Galvelis","John E. Herr","Josh T.(...TRUNCATED)	"SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical (...TRUNCATED)	[ "Br", "C", "Ca", "Cl", "F", "H", "I", "K", "Li", "N", "Na", "O", "P", "S" ]	14	116,504	116,504	3,382,829	116,504	-33,894.629851	1,180,164,955.63582	116,504	2024-09-24T13:24:47	[ [ 0, 0, 0 ] ]	[ 0 ]	2023	[0.0028035706209211283,0.36338697581225654,9.755148723154496e-6,0.007808553137034121,0.0106676985446(...TRUNCATED)	MIT	"{'source-publication': 'https://doi.org/10.1038/s41597-022-01882-6', 'source-data': 'https://doi.or(...TRUNCATED)	10.60732/a613a175	"103448313005304603868049711893901050929600477085319470962308932391966929053583344219517935686848280(...TRUNCATED)	DS_kg0dv12aiq97_0	"SPICE_2023__Eastman-Behara-Dotson-Galvelis-Herr-Horton-Mao-Chodera-Pritchard-Wang-Fabritiis-Marklan(...TRUNCATED)
C2H4O2	CH2O	A2BC	[ 8, 6, 1, 1, 8, 6, 1, 1 ]	[ "C", "H", "O" ]	[ 0.25, 0.5, 0.25 ]	3	8	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[[0.02571916952729225,5.769863128662109,7.333006858825684],[0.9826198220252991,4.501856327056885,5.6(...TRUNCATED)	[ false, false, false ]	[ 0, 0, 0 ]	"652150590216681348908574009841743139091572392125178808022649215135223244037998059597383407729822138(...TRUNCATED)	1	Psi4 1.4.1	DFT-ωB97M-D3(BJ)	null	null	null	null	null	null	null	-6,235.606777	-32.317202	null	null	"{\"basis-set\": \"def2-TZVPPD\", \"dft_total_gradient\": [[-0.008491435088217258, 0.011253536678850(...TRUNCATED)	MD_1211360635349004104337074	2025-04-16T21:06:25	"103986685433652772881841845795872756422057129947302934922347718429460758207559876534506619525426232(...TRUNCATED)	PO_1039866854336527728818418	"{\"mayer_indices\": [[0.0, 1.8107030391693115, 0.002535830019041896, 0.002535524545237422, 0.002717(...TRUNCATED)	MD_1635236375976293567897646	null	[ "c=o_c=o__SPICE_DES370K_Single_Points_Dataset_v1.0__index_2995" ]	[ "DS_kg0dv12aiq97_0" ]	2024-09-24T17:08:28	"100744880702529713611165987914472266892633161345566066488685442625316748026318433118279401896438756(...TRUNCATED)	CO_1007448807025297136111659	SPICE_2023	["Peter Eastman","Pavan Kumar Behara","David L. Dotson","Raimondas Galvelis","John E. Herr","Josh T.(...TRUNCATED)	"SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical (...TRUNCATED)	[ "Br", "C", "Ca", "Cl", "F", "H", "I", "K", "Li", "N", "Na", "O", "P", "S" ]	14	116,504	116,504	3,382,829	116,504	-33,894.629851	1,180,164,955.63582	116,504	2024-09-24T13:24:47	[ [ 0, 0, 0 ] ]	[ 0 ]	2023	[0.0028035706209211283,0.36338697581225654,9.755148723154496e-6,0.007808553137034121,0.0106676985446(...TRUNCATED)	MIT	"{'source-publication': 'https://doi.org/10.1038/s41597-022-01882-6', 'source-data': 'https://doi.or(...TRUNCATED)	10.60732/a613a175	"103448313005304603868049711893901050929600477085319470962308932391966929053583344219517935686848280(...TRUNCATED)	DS_kg0dv12aiq97_0	"SPICE_2023__Eastman-Behara-Dotson-Galvelis-Herr-Horton-Mao-Chodera-Pritchard-Wang-Fabritiis-Marklan(...TRUNCATED)
C19H15ClF3N7O2	C19ClF3H15N7O2	A19B15C7D3E2F	[ 8, 9, 9, 9, 17, 7, 7, 7, 8, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 6, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "Cl", "F", "H", "N", "O" ]	[0.40425531914893614,0.02127659574468085,0.06382978723404255,0.3191489361702128,0.14893617021276595,(...TRUNCATED)	6	47	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[[8.890902519226074,-0.9600790739059448,1.8354759216308594],[12.867425918579102,-6.943777084350586,-(...TRUNCATED)	[ false, false, false ]	[ 0, 0, 0 ]	"110313404422766492368597421010199442535779115016239273094987617103421024106260339569076762353812836(...TRUNCATED)	1	Psi4 1.4.1	DFT-ωB97M-D3(BJ)	null	null	null	null	null	null	null	-55,171.657473	-226.20445	null	null	"{\"basis-set\": \"def2-TZVPPD\", \"dft_total_gradient\": [[-0.05871555581688881, 0.0007787408540025(...TRUNCATED)	MD_2353010333941160308048557	2025-04-16T20:48:35	"306364851483144105270850015651583337897372541330590553484555012045108281122484502328651990814872963(...TRUNCATED)	PO_3063648514831441052708500	"{\"mayer_indices\": [[0.0, -0.0009125241194851696, 3.5314162232680246e-05, 0.00011016766802640632, (...TRUNCATED)	MD_8015077023735855012361878	null	[ "123106204__SPICE_PubChem_Set_4_Single_Points_Dataset_v1.2__index_45" ]	[ "DS_kg0dv12aiq97_0" ]	2024-09-24T17:15:38	"100834590043354530648754547789606146099932638734015437888690450588158732284530230813097726003722871(...TRUNCATED)	CO_1008345900433545306487545	SPICE_2023	["Peter Eastman","Pavan Kumar Behara","David L. Dotson","Raimondas Galvelis","John E. Herr","Josh T.(...TRUNCATED)	"SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical (...TRUNCATED)	[ "Br", "C", "Ca", "Cl", "F", "H", "I", "K", "Li", "N", "Na", "O", "P", "S" ]	14	116,504	116,504	3,382,829	116,504	-33,894.629851	1,180,164,955.63582	116,504	2024-09-24T13:24:47	[ [ 0, 0, 0 ] ]	[ 0 ]	2023	[0.0028035706209211283,0.36338697581225654,9.755148723154496e-6,0.007808553137034121,0.0106676985446(...TRUNCATED)	MIT	"{'source-publication': 'https://doi.org/10.1038/s41597-022-01882-6', 'source-data': 'https://doi.or(...TRUNCATED)	10.60732/a613a175	"103448313005304603868049711893901050929600477085319470962308932391966929053583344219517935686848280(...TRUNCATED)	DS_kg0dv12aiq97_0	"SPICE_2023__Eastman-Behara-Dotson-Galvelis-Herr-Horton-Mao-Chodera-Pritchard-Wang-Fabritiis-Marklan(...TRUNCATED)
C14H17Cl2N3O4S	C14Cl2H17N3O4S	A17B14C4D3E2F	[ 8, 8, 8, 17, 17, 7, 8, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 6, 6, 6, 6, 6, 6, 16, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1 ]	[ "C", "Cl", "H", "N", "O", "S" ]	[0.34146341463414637,0.04878048780487805,0.4146341463414634,0.07317073170731707,0.0975609756097561,0(...TRUNCATED)	6	41	[ [ 0, 0, 0 ], [ 0, 0, 0 ], [ 0, 0, 0 ] ]	[[1.611876368522644,1.7052611112594604,-4.377623081207275],[0.15105746686458588,-8.989739418029785,-(...TRUNCATED)	[ false, false, false ]	[ 0, 0, 0 ]	"724379362767692015389436084490909536577301588896789126832459994538969249778520012924675464274695592(...TRUNCATED)	1	Psi4 1.4.1	DFT-ωB97M-D3(BJ)	null	null	null	null	null	null	null	-63,355.340719	-182.034152	null	null	"{\"basis-set\": \"def2-TZVPPD\", \"dft_total_gradient\": [[-0.018951416015625, -0.02021666988730430(...TRUNCATED)	MD_1183844424440674388309204	2025-04-17T01:30:02	"123649107268510211811009889964543172096667741407365580889999021710983418610674003261829884980732386(...TRUNCATED)	PO_1236491072685102118110098	"{\"mayer_indices\": [[0.0, 4.3881333112949505e-05, -0.0002905914152506739, 7.505910616600886e-06, 0(...TRUNCATED)	MD_1187265373007504148646862	null	[ "252655574__SPICE_PubChem_Set_6_Single_Points_Dataset_v1.2__index_43" ]	[ "DS_kg0dv12aiq97_0" ]	2024-09-24T17:23:19	"101242286292457074700824680853772531955456453166841759529277158887976773381936924629052711100707758(...TRUNCATED)	CO_1012422862924570747008246	SPICE_2023	["Peter Eastman","Pavan Kumar Behara","David L. Dotson","Raimondas Galvelis","John E. Herr","Josh T.(...TRUNCATED)	"SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical (...TRUNCATED)	[ "Br", "C", "Ca", "Cl", "F", "H", "I", "K", "Li", "N", "Na", "O", "P", "S" ]	14	116,504	116,504	3,382,829	116,504	-33,894.629851	1,180,164,955.63582	116,504	2024-09-24T13:24:47	[ [ 0, 0, 0 ] ]	[ 0 ]	2023	[0.0028035706209211283,0.36338697581225654,9.755148723154496e-6,0.007808553137034121,0.0106676985446(...TRUNCATED)	MIT	"{'source-publication': 'https://doi.org/10.1038/s41597-022-01882-6', 'source-data': 'https://doi.or(...TRUNCATED)	10.60732/a613a175	"103448313005304603868049711893901050929600477085319470962308932391966929053583344219517935686848280(...TRUNCATED)	DS_kg0dv12aiq97_0	"SPICE_2023__Eastman-Behara-Dotson-Galvelis-Herr-Horton-Mao-Chodera-Pritchard-Wang-Fabritiis-Marklan(...TRUNCATED)

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Cite this dataset

Eastman, P., Behara, P. K., Dotson, D. L., Galvelis, R., Herr, J. E., Horton, J. T., Mao, Y., Chodera, J. D., Pritchard, B. P., Wang, Y., Fabritiis, G. D., and Markland, T. E. SPICE 2023. ColabFit, 2023. https://doi.org/10.60732/a613a175

View on the ColabFit Exchange

https://materials.colabfit.org/id/DS_kg0dv12aiq97_0

Dataset Name

SPICE 2023

Description

SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical data for training potential functions. The emphasis is particularly on simulating drug-like small molecules interacting with proteins. Subsets of the dataset include the following: dipeptides: these provide comprehensive sampling of the covalent interactions found in proteins; solvated amino acids: these provide sampling of protein-water and water-water interactions; PubChem molecules: These sample a very wide variety of drug-like small molecules; monomer and dimer structures from DES370K: these provide sampling of a wide variety of non-covalent interactions; ion pairs: these provide further sampling of Coulomb interactions over a range of distances.

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

Dataset authors

Peter Eastman, Pavan Kumar Behara, David L. Dotson, Raimondas Galvelis, John E. Herr, Josh T. Horton, Yuezhi Mao, John D. Chodera, Benjamin P. Pritchard, Yuanqing Wang, Gianni De Fabritiis, Thomas E. Markland