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 |
| 2Fe2S | Fe2S2 | D2h | 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 | C6H6 | D6h | 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 |
| fe2s2 | FE2S2 | D2h | 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 |
| pentalene | C8 | 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 |