Datasets:

blaschma
/

NMO_Baseline_Relevant_Candidates

task stringclasses 3 values	hash stringlengths 32 32	benchmark_context__model_name stringclasses 1 value	benchmark_context__model_version stringclasses 1 value	benchmark_context__hyperparameters stringclasses 1 value	benchmark_context__grammar stringclasses 1 value	calculation_settings__geometry_method stringclasses 2 values	calculation_settings__hessian_method stringclasses 1 value	calculation_settings__electronic_structure_method stringclasses 1 value	calculation_settings__transport_method stringclasses 1 value	calculation_settings__upconversion_method stringclasses 1 value	calculation_settings__temperature float64 289 300	calculation_settings__oracle_config stringclasses 3 values	molecular_junction__smiles stringlengths 49 226	molecular_junction__encoding stringlengths 47 196	molecular_junction__sa_score float64 2.82 4.5	molecular_junction__hl_gap float64	molecular_junction__oracle_call int64	molecular_junction__fitness float64 0 2.46	structure__species listlengths 17 72	structure__positions listlengths 17 72	phonon_transport__electrode_model stringclasses 1 value	phonon_transport__kappa float64 0.1 10.5 ⌀	phonon_transport__energy listlengths 5k 5k ⌀	phonon_transport__transmission listlengths 5k 5k ⌀	electronic_transport__electrode_geometry stringclasses 1 value	electronic_transport__electrode_method stringclasses 1 value	electronic_transport__conductance float64 0 0.12 ⌀	electronic_transport__seebeck float64 -371.29 265 ⌀	electronic_transport__kappa_el float64 0.04 34.2 ⌀	electronic_transport__zt float64 3.02 8.63 ⌀	electronic_transport__energy listlengths 1k 1k ⌀	electronic_transport__transmission listlengths 1k 1k ⌀	upconversion__log_p_upconversion float64 7.88 12.6 ⌀	upconversion__log_p_upconversion_scaled float64 0.35 6.44 ⌀	upconversion__molecular_length float64 9.46 33.1 ⌀	upconversion__surface_area float64 11.3 320 ⌀
phonon	0014d57a0e88915f7c157ebde773b610	baseline	1.0.0	"[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacted>\nrank_coeff(...TRUNCATED)	"frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0\nfrag_1 C(O[:1])[:1] 0\nfrag_2 O=C[*:1](...TRUNCATED)	GFN1-xTB (xtb --opt extreme --gfn 1)	GFN1-xTB (xtb --hess --gfn 1)	GFN1-xTB (dxtb)	NEGF	null	300	"# config.ini\n[General]\nencoding_type = GroupSelfies\nmax_seq_length = 18\ngrammar_path = <redacte(...TRUNCATED)	"[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C(C#CS[Au])C(Br)=C2C1=C2C([H])=C([H])C([H])=C([H])C2=C([H])C2=(...TRUNCATED)	[:0frag_65][N][:0frag_64][=N][:6frag_12][N][:0frag_38][pop][N][:0frag_65][Branch][Ring1]	3.178653	null	null	1.364906	["C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C"(...TRUNCATED)	[[2.592031952163969,1.1910056670735165,2.8855094031606745],[1.4517263150026036,1.0211891812377931,2.(...TRUNCATED)	"Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); (...TRUNCATED)	0.114474	[0.0,0.004400880075991154,0.008801760151982307,0.013202640227973461,0.017603520303964615,0.022004397(...TRUNCATED)	[0.0,2.5223592203631184e-13,1.01968650537132e-12,2.265278893284761e-12,3.9826722648961255e-12,6.3015(...TRUNCATED)	null	null	null	null	null	null	null	null	null	null	null	null
optomechanics	0014f79e49c0a174417adae2c4995664	baseline	1.0.0	"[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacted>\nrank_coeff(...TRUNCATED)	"frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0\nfrag_1 C(O[:1])[:1] 0\nfrag_2 O=C[*:1](...TRUNCATED)	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	"# config.ini\n[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacte(...TRUNCATED)	[H]C1=NC(F)=NC(F)=C1OC(=O)C#CC([H])=C([H])C#CC#CC([H])=C([H])S[Au]	"[:0frag_41][Ring1][:0frag_65][Ring1][:0frag_65][Ring1][:0frag_41][Ring1][:0frag_65][Ring1][:1frag_1(...TRUNCATED)	4.450074	null	null	0.463194	["C","C","C","C","C","C","C","C","C","C","O","C","O","N","C","N","C","C","C","F","F","Au","S","H","H(...TRUNCATED)	[[1.02202787,0.15515606,3.14377858],[2.05740009,0.54501634,2.38119074],[1.10026625,0.02818752,5.7464(...TRUNCATED)	null	null	null	null	null	null	null	null	null	null	null	null	9.933478	4.905118	20.178525	16.228127
optomechanics	00175d94f5977942c7dce87cc64c214f	baseline	1.0.0	"[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacted>\nrank_coeff(...TRUNCATED)	"frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0\nfrag_1 C(O[:1])[:1] 0\nfrag_2 O=C[*:1](...TRUNCATED)	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	"# config.ini\n[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacte(...TRUNCATED)	[H]C1=NC(Cl)=NC(C#CC#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C1[H]	"[:1frag_41][#Branch][Branch][=Branch][:0frag_41][Ring1][:1frag_65][N][:1frag_41][C][:1frag_65][Bran(...TRUNCATED)	4.346847	null	null	0.168858	["C","C","C","C","C","C","C","C","C","C","C","C","N","C","N","C","C","C","Cl","Au","S","H","H","H","(...TRUNCATED)	[[0.02226455,-1.16280418,3.00464071],[0.02144112,-1.3004204,4.34155904],[0.03083962,-2.71248861,6.33(...TRUNCATED)	null	null	null	null	null	null	null	null	null	null	null	null	8.080807	1.723465	17.461998	70.025453
optomechanics	00245d7319ca0bb553f022b41893915b	baseline	1.0.0	"[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacted>\nrank_coeff(...TRUNCATED)	"frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0\nfrag_1 C(O[:1])[:1] 0\nfrag_2 O=C[*:1](...TRUNCATED)	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	"# config.ini\n[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacte(...TRUNCATED)	"[H]C(C#CC([H])=C([H])S[Au])=C([H])C#CC([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C(...TRUNCATED)	"[:1frag_41][Ring2][:0frag_65][Ring1][:0frag_41][C][:1frag_65][C][Ring1][C][Ring2][C][Ring2][Ring2][(...TRUNCATED)	3.882566	null	null	0.30454	["C","C","C","C","C","C","C","C","C","C","O","C","N","C","N","C","C","C","C","C","C","N","C","C","O"(...TRUNCATED)	[[-0.61024169,2.47243363,1.96471938],[-0.8133517,3.27465304,3.02586787],[-0.55805768,2.44229834,5.48(...TRUNCATED)	null	null	null	null	null	null	null	null	null	null	null	null	8.99828	2.654405	21.464858	45.505863
optomechanics	0024ba74e5065b870cc7a557ee2f5bd3	baseline	1.0.0	"[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacted>\nrank_coeff(...TRUNCATED)	"frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0\nfrag_1 C(O[:1])[:1] 0\nfrag_2 O=C[*:1](...TRUNCATED)	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	"# config.ini\n[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacte(...TRUNCATED)	[H]C1=NC(C([H])=C([H])C#CC([H])=C([H])C#CC([H])=C([H])C([H])=C([H])S[Au])=C([H])C([H])=N1	"[:1frag_41][=N][#Branch][#Branch][C][:1frag_41][=N][:1frag_65][=N][:0frag_41][Branch][:1frag_65][Ri(...TRUNCATED)	4.316857	null	null	0.275922	["C","C","C","C","C","C","C","C","C","C","C","C","N","C","N","C","C","C","Au","S","H","H","H","H","H(...TRUNCATED)	[[-1.36249374,2.0095022,2.1154133],[-1.82325974,2.6372029,3.21261492],[-1.52961691,2.25118309,4.5514(...TRUNCATED)	null	null	null	null	null	null	null	null	null	null	null	null	9.021577	2.905734	19.175972	46.664266
phonon	0026c37e52edfcb8af4e554856e1562a	baseline	1.0.0	"[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacted>\nrank_coeff(...TRUNCATED)	"frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0\nfrag_1 C(O[:1])[:1] 0\nfrag_2 O=C[*:1](...TRUNCATED)	GFN1-xTB (xtb --opt extreme --gfn 1)	GFN1-xTB (xtb --hess --gfn 1)	GFN1-xTB (dxtb)	NEGF	null	300	"# config.ini\n[General]\nencoding_type = GroupSelfies\nmax_seq_length = 18\ngrammar_path = <redacte(...TRUNCATED)	"[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C((...TRUNCATED)	frag_44][C][:0frag_65][#Branch][:7frag_64][O][:1frag_0][Ring2][#Branch][:1frag_1]frag_28][#Branch]	2.816667	null	null	0.84993	["C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","O","Au(...TRUNCATED)	[[-1.7518526431779575,0.7815493896823741,3.5768487583082744],[-1.7088759354220417,0.1478465930469215(...TRUNCATED)	"Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); (...TRUNCATED)	0.198953	[0.0,0.004400880075991154,0.008801760151982307,0.013202640227973461,0.017603520303964615,0.022004397(...TRUNCATED)	[0.0,1.3367583949486228e-13,5.346729461085109e-13,1.3134196421432653e-12,2.1487763825212003e-12,3.21(...TRUNCATED)	null	null	null	null	null	null	null	null	null	null	null	null
optomechanics	0039061dd3404dfbd39f3092c0d8d21e	baseline	1.0.0	"[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacted>\nrank_coeff(...TRUNCATED)	"frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0\nfrag_1 C(O[:1])[:1] 0\nfrag_2 O=C[*:1](...TRUNCATED)	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	"# config.ini\n[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacte(...TRUNCATED)	[H]C(C#CC#CC([H])=C([H])C1=C([H])C(C#N)=C2N=C3C(=O)N([H])C(=O)N=C3N([H])C2=C1[H])=C([H])S[Au]	"[:0frag_41][Ring1][:0frag_65][Ring1][:1frag_65][C][:1frag_41][Ring2][:2frag_56][Ring2][:0frag_46][p(...TRUNCATED)	4.01667	null	null	0.245228	["C","C","C","C","C","C","C","C","O","C","N","C","N","C","C","C","C","C","C","N","C","C","O","N","N"(...TRUNCATED)	[[0.91489592,0.99639061,3.02278424],[1.5933849,1.75374593,2.14273656],[1.1352653,1.22976474,5.609402(...TRUNCATED)	null	null	null	null	null	null	null	null	null	null	null	null	8.536829	2.234326	19.635875	52.512648
optomechanics	003ff6c4aacbc37f2e3550f2763e913c	baseline	1.0.0	"[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacted>\nrank_coeff(...TRUNCATED)	"frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0\nfrag_1 C(O[:1])[:1] 0\nfrag_2 O=C[*:1](...TRUNCATED)	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	"# config.ini\n[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacte(...TRUNCATED)	"[H]C(S[Au])=C([H])C(=C([H])C([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N(C(=O)N([H])C([H])([H])[H])C(=O(...TRUNCATED)	[:1frag_41][Ring1][:1frag_50][Ring1][:0frag_41][C][:2frag_56][Branch][:2frag_7][Ring1]	3.509857	null	null	0.320458	["C","C","C","C","C","C","C","O","C","N","C","N","C","C","C","C","C","C","N","C","C","O","N","O","C"(...TRUNCATED)	[[-0.32953156,-0.68164825,3.1339443],[-0.14328587,-1.17500971,4.37015397],[-0.57478636,-1.24517774,6(...TRUNCATED)	null	null	null	null	null	null	null	null	null	null	null	null	8.945506	3.371749	20.903199	24.403095
optomechanics	0042911f58a99cfcf0045ed18825a64e	baseline	1.0.0	"[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacted>\nrank_coeff(...TRUNCATED)	"frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0\nfrag_1 C(O[:1])[:1] 0\nfrag_2 O=C[*:1](...TRUNCATED)	GFN2-xTB (xtb --opt extreme --gfn 2)	null	null	null	PTB (xtb --ptb --hess --raman 289.15 785)	289.15	"# config.ini\n[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacte(...TRUNCATED)	"[H]C(C#CC([H])=C([H])C([H])=C([H])C1=C([H])C([H])=C2N=C3C(=O)N([H])C(=O)N=C3N(C(=O)N([H])C([H])([H](...TRUNCATED)	"[Ring2][:1frag_41][Ring1][:0frag_41][Ring2][Ring1][:1frag_65][Ring1][:1frag_41][Ring1][Ring1][Ring2(...TRUNCATED)	3.893967	null	null	0.27306	["C","C","C","C","C","C","C","C","C","C","O","C","N","C","N","C","C","C","C","C","C","N","C","C","O"(...TRUNCATED)	[[0.46098399,-1.94935596,2.49265372],[-0.30704895,-1.05661788,3.13931068],[-1.44023025,-0.26466495,5(...TRUNCATED)	null	null	null	null	null	null	null	null	null	null	null	null	10.04841	3.24588	19.21109	84.890576
phonon	00457873ea2291a50a8bda6686230279	baseline	1.0.0	"[General]\nencoding_type = GroupSelfies\nmax_seq_length = 30\ngrammar_path = <redacted>\nrank_coeff(...TRUNCATED)	"frag_0 c1([:1])c([:1])c([:1])c([:1])c([:1])c1[:1] 0\nfrag_1 C(O[:1])[:1] 0\nfrag_2 O=C[*:1](...TRUNCATED)	GFN1-xTB (xtb --opt extreme --gfn 1)	GFN1-xTB (xtb --hess --gfn 1)	GFN1-xTB (dxtb)	NEGF	null	300	"# config.ini\n[General]\nencoding_type = GroupSelfies\nmax_seq_length = 18\ngrammar_path = <redacte(...TRUNCATED)	"[H]C1=C([H])C([H])=C2C(=C1[H])C([H])=C1C(C#CS[Au])=C([H])C([H])=C([H])C1=C2C1=C([H])C([H])=C([H])C((...TRUNCATED)	[:0frag_65]frag_15][=C][:7frag_64][O][:1frag_0][=N][Ring1][:1frag_1]frag_28][Branch]	2.816667	null	null	0.794861	["C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","C","O","Au(...TRUNCATED)	[[-1.7319517232963992,0.7549206404709701,3.5917080187153982],[-1.688449270613896,0.12097071987442191(...TRUNCATED)	"Debye model: E_D = 20 meV, gamma = -7 eV/Ang^2. Ref: Markussen, J. Chem. Phys. 139, 244101 (2013); (...TRUNCATED)	0.212736	[0.0,0.004400880075991154,0.008801760151982307,0.013202640227973461,0.017603520303964615,0.022004397(...TRUNCATED)	[0.0,1.3268548857293255e-13,5.307558862896467e-13,1.1935630435389033e-12,2.1212922911295617e-12,3.31(...TRUNCATED)	null	null	null	null	null	null	null	null	null	null	null	null

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This dataset comprises the candidates identified by the baseline for all three design tasks of the NMO task. It contains the following information:

Column	Type	Description
`task`	string	`phonon`, `thermoelectric`, or `optomechanics`
`hash`	string	Unique molecule hash
`benchmark_context__model_name`	string	Optimizer name
`benchmark_context__model_version`	string	Optimizer version
`benchmark_context__model_url`	string	Repository or paper URL
`benchmark_context__hyperparameters`	string	Hyperparameter YAML
`benchmark_context__grammar`	string	Grammar/vocabulary file (if applicable)
`calculation_settings__geometry_method`	string	Geometry optimization method
`calculation_settings__temperature`	float	Simulation temperature [K]
`calculation_settings__oracle_config`	string	Full oracle config file(s)
`molecular_junction__smiles`	string	SMILES with Au-S anchors
`molecular_junction__sa_score`	float	Synthetic accessibility score
`molecular_junction__hl_gap`	float	HOMO-LUMO gap
`molecular_junction__oracle_call`	int	Oracle call index
`structure__species`	list[string]	Element symbols of all atoms
`structure__positions`	list[list[float]]	3D coordinates [Å]
`phonon_transport__kappa`	float	Phonon thermal conductance κ_ph [pW/K]
`phonon_transport__energy`	list[float]	Phonon energy grid [eV]
`phonon_transport__transmission`	list[float]	Phonon transmission spectrum
`electronic_transport__conductance`	float	Electrical conductance G [G₀]
`electronic_transport__seebeck`	float	Seebeck coefficient S [μV/K]
`electronic_transport__kappa_el`	float	Electronic thermal conductance [pW/K]
`electronic_transport__zt`	float	Figure of merit ZT at 300 K
`electronic_transport__energy`	list[float]	Electronic energy grid [eV]
`electronic_transport__transmission`	list[float]	Electronic transmission spectrum
`upconversion__log_p_upconversion`	float	log₁₀(P_upconversion)
`upconversion__log_p_upconversion_scaled`	float	Length-and-area-scaled log₁₀(P)
`upconversion__molecular_length`	float	Molecular length [Å]
`upconversion__surface_area`	float	Projected surface area [Å²]

Fields that do not apply to a given task are stored as null.

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