Descriptors

Descriptors	Description	Datatype
relaxed_is_gap_direct	whether relaxed_bandgap is direct bandgap	bool
relaxed_bandgap	bandgap from relaxed geometry	float
relaxed_fitted_bandgap	scaled relaxed_bandgap to according to ref	float
relaxed_vbm	valence band maximum energy from relaxed geometry	float
relaxed_cbm	conduction band minimum energy from relaxed geometry	float
relaxed_fermi	fermi energy from relaxed geometry	float
relaxed_vb_kcoord	kpoint at which relaxed_vbm is observed	[float, float,float]
relaxed_cb_kcoord	kpoint at which relaxed_cbm is observed	[float, float,float]
relaxed_vb_lseg	the line segment with maximum valence band dispersion in relaxed geometry	str
relaxed_cb_lseg	the line segment with maximum conduction band dispersion in relaxed geometry	str
relaxed_vb_dispersion	maximum valence band dispersion in relaxed geometry	float
relaxed_cb_dispersion	maximum conduction band dispersion in relaxed geometry	float
relaxed_vb_lem	line effictive mass in valence band at relaxed geometry	float
relaxed_cb_lem	line effictive mass in conduction band at relaxed geometry	float
emtensor_vb	principle axis of the the effective mass tensor at relaxed_vb_kcoord	[float, float,float]
emtensor_cb	principle axis of the the effective mass tensor at relaxed_cb_kcoord	[float, float,float]

Descriptors	Description	Datatype
max_jeff_hh	maximum DFT HOMO-HOMO (hole) effective transfer integral	float
max_jeff_ll	maximum DFT LUMO-LUMO (electron) effective transfer integral	float
dimer_jeff_hh	dimer with max_jeff_hh	ConformerDimer
dimer_jeff_ll	dimer with max_jeff_ll	ConformerDimer
graph_jeff_hh	percolation network with max_jeff_hh	networkx.graph
graph_jeff_ll	percolation network with max_jeff_ll	networkx.graph
max_j_hh	maximum DFT HOMO-HOMO (hole) copuling charge transfer integral	float
max_j_ll	maximum DFT LUMO-LUMO (electron) copuling effective transfer integral	float
dimer_j_hh	dimer with max_jeff_hh	ConformerDimer
dimer_j_ll	dimer with max_jeff_ll	ConformerDimer
zindo_per_hh	whether percolation exists with zindo_max_hh	bool
zindo_dim_hh	dimension of percolation for zindo_max_hh	int
zindo_max_hh	maximum ZINDO HOMO-HOMO copuling	float
zindo_dimer_hh	dimer with zindo_max_hh	ConformerDimer
zindo_per_ll	whether percolation exists with zindo_max_ll	bool
zindo_dim_ll	dimension of percolation for zindo_max_ll	int
zindo_max_ll	maximum ZINDO LUMO-LUMO copuling	float
zindo_dimer_ll	dimer with zindo_max_ll	ConformerDimer

Descriptors	Description	Datatype
crystal_elements	list of all element in crystal	[str]
crystal_composition	composition of unit cell	str
crystal_lattice	lattice parameters at crystal geometry - three lattice vectors and three angles	numpy.array
crystal_cell_volume	volume of unit cell at crystal geometry	float
crystal_spacegroup	crysal spacegroup	int
num_mols_cell	number of molecules in unit cell	int
crystal_spacefill	percentage space occupied by atoms in unit cell	float
relaxed_lattice	lattice parameters at relaxed geometry - three lattice vectors and three angles	numpy.array
packing	molecular packing	str
relaxed_cell_volume	volume of unit cell at relaxed geometry	float
num_atoms_cell	number of atoms in unit cell	int
num_atoms_mol	number of atoms in one molecule	int

Descriptors	Description	Datatype
ihreorg	inner hole reorganization energy in eV	float
iereorg	inner electron reorganization energy in eV	float
vip	vertical ionzation energy in eV	float
aip	adiabatic ionzation energy in eV	float
vea	vertical electron affinity in eV	float
aea	adiabatic electronic affinity in eV	float
tuned_w	omega parameter for DFT functional	float
homo	energy of the HOMO	float
lumo	energy of the LUMO	float
homo_lumo_gap	energy difference between homo and lumo	float

Descriptors	Description	Datatype
vs0s1	vertical energy difference between singlet ground state (S0) and first singlet excited state (S1)	float
vs0t1	vertical energy difference between singlet ground state (S0) and first triplet excited state (T1)	float
as0t1	adiabatic energy difference between singlet ground state (S0) and first triplet excited state (T1)	float

Descriptors	Description	Datatype
mol_X	Mordred descriptors for molecule	float
gb_X	Mordred descriptors for Bemis-Murcko scaffold	float
cb_X	Mordred descriptors for chromophore scaffold	float
cs_0_X	Mordred descriptors for chromophore sidechain with highest number of atoms	float
gb_0_X	Mordred descriptors for Bemis-Murcko sidechains with highest number of atoms	float

Replace X with the keyword from Mordred descriptors list.