Datasets:

blaschma
/

NMO_Baseline_Relevant_Candidates

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.