Implemented scsd models

For model comparison, please type the code string - this will be formalised in future, but as for now only some of these models include additional crystallography-derived principal components for analysis. The scsd algorithm doesn't necessarily need a comparative model, it will assist in the case of very distorted structures and when using graph-based search.

To add a new model use the form at ./scsd_new_model

name(link)	chem formula	point group	data_path
porphyrin		D4h	porphyrin_scsd_20230615.pkl
chlorin	C18N4	C2v	chlorin_scsd_20220713.pkl
calix4		C4v	calix4_scsd_20220713.pkl
salen	C16N2O2	C2v	salen_scsd_20220406.pkl
corrphycene	C20N4	C2v	corrphycene_scsd_20220713.pkl
corrole	C19N4	C2v	corrole_scsd_20230816.pkl
norcorrole	C18N4	D2h	norcorrole_scsd_20220713.pkl
porphycene	C20N4	D2h	porphycene_scsd_20231020.pkl
phthalocyanine	C32N8	D4h	phthalocyanine_scsd_20220713.pkl
dipyrropyridine	C13N3	C2v	None
bodipy	B1C9F2N2	C2v	bodipy_scsd_20220805.pkl
subphthalocyanine	C24N6	D3h	subphthalocyanine_scsd_20220727.pkl
blue_box	C36N4	D2h	blue box_scsd_20220719.pkl
amethyrin	C26N6	D2h	None
tcnq	C12N4	D2h	tcnq_scsd_20230221.pkl
pentacene	C22	D2h	None
tetracene	C18	D2h	None
anthracene		D2h	anthracene_scsd_20220713.pkl
ttf	C6S4	D2h	ttf_scsd_20220713.pkl
pyrene	C16	D2h	pyrene_scsd_20220713.pkl
subporphyrin		D3h	subporphyrin_scsd_20220713.pkl
ppc	C102N12	D3h	None
teropyrene	C36	D2h	None
dipyriamethyrin	C28N6	D2h	None
siamesetwin	C28N8	D2h	None
tetrabenzopentacene	C38	D2h	None
carbamazepine		C2v	carbamazepine_scsd_20220713.pkl
dibenzazepine		C2v	carbamazepine_scsd_20220713.pkl
xanthene	C13O1	C2v	xanthene_scsd_20220713.pkl
dhbq	C6O4	D2h	dhbq_scsd_20220713.pkl
triptycene	C20	D3h	triptycene_scsd_20220713.pkl
cyclam	C10N4	D2h	cyclam_scsd_20220713.pkl
cb6	C36N24O12	D6h	cb6_scsd_20220713.pkl
cb8	C48N32O16	D8h	cb8_scsd_20220713.pkl
porphyrin_pdb		D4h	porphyrin_pdb_scsd_20220713.pkl
bcr_pi_pdb		C2h	bcr_pi_pdb_scsd_20220713.pkl
ctc	C21O6	C3v	ctc_scsd_20220713.pkl
perylenediimide	C24N2O4	D2h	perylenediimide_scsd_20220715.pkl
naphthalenediimide	C14N2O4	D2h	naphthalenediimide_scsd_20220713.pkl
naphthalene	C10	D2h	naphthalenediimide_scsd_20220713.pkl
benzoquinone	C6O2	D2h	benzoquinone_scsd_20220713.pkl
keggin	O36W12	Oh	keggin_scsd_20220826.pkl
betacarotene	C40	C2h	betacarotene_scsd_20220413.pkl
ptpop	O20P8PT2	D4h	None
tmbodipy	B1C13F2N2	C2v	None
coronene		D6h	None
bcp		D3h	None
dpm		C2v	None
macac		D2h	None
tetrabenzocoronene	C40	D2h	None
azatriangulene		D3h	None
texaphyrin	C22N5	C2v	texaphyrin_scsd_20231019.pkl
tetrathienodibenzocoronene		D2h	None
HEM_pdb	C28FE1N4	D4h	HEM_pdb_scsd_20221109.pkl
CLA_pdb	C16MG1N4	D2h	CLA_scsd_20221108.pkl
im4-carbaporphyrinoid	C16N8	D4h	None
Au20	Au20	Oh	None
C64_nanographene	C64N4O8	D2h	None
CLA	C16MG1N4	D2h	CLA_scsd_20221108.pkl
CLA_s1	C16MG1N4	D2h	CLA_s1_scsd_20221101.pkl
DADCAM	C20O1	C2v	DADCAM_scsd_20231020.pkl
FeMoCo_cluster	C1Fe7Mo1S10	C3v	None
HEM_pdb	C28FE1N4	D4h	HEM_pdb_scsd_20221109.pkl
NHC-pyrazole-Ag-dimer		D2d	None
NHC-pyrazole-hex		D2h	None
Pd-alkynylterpy	C76N12Pd2	D4h	None
Pd-ethynylpyridylnaphthalene	C96N8Pd2	D4h	None
acaccu	C10CU1O4	D2h	None
amethyrin	C26N6	D2h	None
benzene_grid	AR25	D4h	None
benzene_grid_2	AR21	D4h	None
bismesitylimidazole	C19N2	C2v	None
bodipy	B1C9F2N2	C2v	bodipy_scsd_20220805.pkl
calix4_d4h	C28O4	D4h	None
cu-phen-p2	C14Cu1N2P2	C2v	None
dipyriamethyrin	C28N6	D2h	None
dipyridyldicarbazole	C34N4	D2h	None
dipyrropyridine	C13N3	C2v	None
guanidinium	C1H6N3	C2v	None
hakqao	AU8C48N24	D2d	None
hexabenzocoronene	C42	D6h	None
hexabenzotriphenylene	C42	D3h	None
hypericin	C30O8	C2v	None
im2py2-macrocycle	C20N6	D2h	None
keggin	O36W12	Oh	keggin_scsd_20220826.pkl
pentacene	C22	D2h	None
perylenediimide	C24N2O4	D2h	perylenediimide_scsd_20220715.pkl
phenanthroline	C14	C2v	None
pillarplex	AU8C48N24	D2d	None
porphycene	C20N4	D2h	porphycene_scsd_20231020.pkl
porphyrin		D4h	porphyrin_scsd_20230615.pkl
porphyrinryleneimide	C68N8O8	D4h	None
ppc	C102N12	D3h	None
robsons-ligand	C9N2O1	C2v	None
salen	C16N2O2	C2v	salen_scsd_20220406.pkl
subphthalocyanine	C24N6	D3h	subphthalocyanine_scsd_20220727.pkl
sulflower	C16S8	D4h	None
teropyrene	C36	D2h	None
terrylenediimide	C34N2O4	D2h	None
tetrabenzopentacene	C38	D2h	None
tetracene	C18	D2h	None
tetrahydrazone_KN	C32N8O4	D2h	None
tetrathioperylene	C20S4	D2h	None
texaphyrin_2	C22N5	C2v	texaphyrin_2_scsd_20231019.pkl
triply-fused-diporphyrin	C40N8	D2h	None
ttdpz	C16N16S4	D4h	None

Table; Models available through the scsd routine