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
porphyrinD4hporphyrin_scsd_20221012.pkl
chlorinC18N4C2vchlorin_scsd_20220713.pkl
porphyceneC20N4D2hporphycene_scsd_20220713.pkl
corrphyceneC20N4C2vcorrphycene_scsd_20220713.pkl
corroleC19N4C2vcorrole_scsd_20220713.pkl
norcorroleC18N4D2hnorcorrole_scsd_20220713.pkl
phthalocyanineC32N8D4hphthalocyanine_scsd_20220713.pkl
subporphyrinD3hsubporphyrin_scsd_20220713.pkl
bodipyB1C9F2N2C2vbodipy_scsd_20220805.pkl
subphthalocyanineC24N6D3hsubphthalocyanine_scsd_20220727.pkl
blue_boxC36N4D2hblue box_scsd_20220719.pkl
ppcC102N12D3hNone
teropyreneC36D2hNone
amethyrinC26N6D2hNone
dipyriamethyrinC28N6D2hNone
siamesetwinC28N8D2hNone
tetrabenzopentaceneC38D2hNone
pentaceneC22D2hNone
carbamazepineC2vcarbamazepine_scsd_20220713.pkl
dibenzazepineC2vcarbamazepine_scsd_20220713.pkl
xantheneC13O1C2vxanthene_scsd_20220713.pkl
tcnqC12N4D2htcnq_scsd_20220713.pkl
ttfC6S4D2httf_scsd_20220713.pkl
dhbqC6O4D2hdhbq_scsd_20220713.pkl
triptyceneC20D3htriptycene_scsd_20220713.pkl
cyclamC10N4D2hcyclam_scsd_20220713.pkl
cb6C36N24O12D6hcb6_scsd_20220713.pkl
cb8C48N32O16D8hcb8_scsd_20220713.pkl
porphyrin_pdbD4hporphyrin_pdb_scsd_20220713.pkl
bcr_pi_pdbC2hbcr_pi_pdb_scsd_20220713.pkl
calix4C4vcalix4_scsd_20220713.pkl
ctcC21O6C3vctc_scsd_20220713.pkl
perylenediimideC24N2O4D2hperylenediimide_scsd_20220715.pkl
naphthalenediimideC14N2O4D2hnaphthalenediimide_scsd_20220713.pkl
pyreneC16D2hpyrene_scsd_20220713.pkl
anthraceneD2hanthracene_scsd_20220713.pkl
naphthaleneC10D2hNone
benzoquinoneC6O2D2hbenzoquinone_scsd_20220713.pkl
kegginO36W12Ohkeggin_scsd_20220824.pkl
betacaroteneC40C2hNone
ptpopO20P8PT2D4hNone
tmbodipyB1C13F2N2C2vNone
coroneneD6hNone
bcpD3hNone
dpmC2vNone
macacD2hNone
tetrabenzocoroneneC40D2hNone
azatrianguleneD3hNone
texaphyrinC2vNone
tetrathienodibenzocoroneneD2hNone
HEM_pdbC28FE1N4D4hHEM_pdb_scsd_20221109.pkl
CLA_pdbC16MG1N4D2hCLA_scsd_20221108.pkl
Au20Au20OhNone
C64_nanographeneC64N4O8D2hNone
CLAC16MG1N4D2hCLA_scsd_20221108.pkl
CLA_s1C16MG1N4D2hCLA_s1_scsd_20221101.pkl
FeMoCo_clusterC1Fe7Mo1S10C3vNone
HEM_pdbC28FE1N4D4hHEM_pdb_scsd_20221109.pkl
NHC-pyrazole-Ag-dimerD2dNone
NHC-pyrazole-hexD2hNone
Pd-alkynylterpyC76N12Pd2D4hNone
Pd-ethynylpyridylnaphthaleneC96N8Pd2D4hNone
amethyrinC26N6D2hNone
bismesitylimidazoleC19N2C2vNone
cu-phen-p2C14Cu1N2P2C2vNone
dipyriamethyrinC28N6D2hNone
dipyridyldicarbazoleC34N4D2hNone
hypericinC30O8C2vNone
kegginO36W12Ohkeggin_scsd_20220824.pkl
pentaceneC22D2hNone
perylenediimideC24N2O4D2hperylenediimide_scsd_20220715.pkl
porphyrinD4hporphyrin_scsd_20221012.pkl
porphyrinryleneimideC68N8O8D4hNone
ppcC102N12D3hNone
subphthalocyanineC24N6D3hsubphthalocyanine_scsd_20220727.pkl
teropyreneC36D2hNone
terrylenediimideC34N2O4D2hNone
tetrabenzopentaceneC38D2hNone
triply-fused-diporphyrinC40N8D2hNone
ttdpzC16N16S4D4hNone

Table; Models available through the scsd routine