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 component analysis

Of course, the scsd algorithm doesn't necessarily need a comparative model, it will assist in the case of very distorted structures, however.

code string compound symmetryCCDC refcode link
anthracene anthracene D2h ANTCEN16 link
azatriangulene azatriangulene D3h link
bcp bicyclo[1,1,1]pentane D3h BCP-diboronic acid link
benzoquinone p-benzoquinone D2h BNZQUI04 link
betacarotene beta-carotene C2h link
bodipy 4,4'difluoro-3a,4a-diaza-4-bora-s-indacene C2v 4-ethynylphenyl-BODIPY link
carbamazepine 5H-dibenzo[b,f]azepine-5-carboxamide (no amide) C2v link
chlorin chlorin (C18N4) C2v IROGON link
corenothiophene tetrathienyl[a,d,j,m]coronene D2h link
coronene coronene D6h CORONE link
corrole corrole C2v BEBLUR link
corrphycene corrphycene C2v DEBPUY link
curcumin (1E,6E)-1,7-Bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione C2v link
dhbq 2,5-dihydroxy-p-benzoquinone D2h DHXBZQ link
dpm a,a'-dipyrromethene C2v RIHQII link
macac metal bis(acetylacetonate) D2h ACACCU41 link
naphthalene naphthalene D2h NAPHTA16 link
naphthalenediimide Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone D2h QEFBUY02 link
norcorrole norcorrole D2h YAFSAC_m link
phthalocyanine phthalocyanine D4h PHTHCY13 link
porphycene porphycene D2h DOSCAQ link
porphyrin porphyrin D4h CUTPOR02 link
ptpop di(platinum)tetra(pyrophosphate) D4h link
pyrene pyrene D2h PYRENE06 link
salen bis(salicyl)ethylene-1,2-diamine C2v link
subporphyrin subporphyrin D3h link
tcnq a,a,a',a'-tetracyano-p-quinodimethane D2h QUQQID link
tetrabenzocoronene tetrabenzo[a,d,j,m]coronene D2h KUKKIN link
texaphyrin texaphyrin C2v link
tmbodipy 1,3,5,7-tetramethylbodipy C2v link
triptycene triptycene D3h TRIPCN07 link
ttf tetrathiafulvalene D2h BDTOLE10 link
xanthene xanthene C2v CONYAH link
(* = issues, use NSD instead, ** = not implemented in this version)

contact me for any desired additional models, or implement them yourself using the tools available soon at

Coming (mid-2021) : p-quinone, o-quinone, 2,5-dihydroxy-p-benzoquinone, naphthalenediimide, bedt-ttf, perylenediimide, pyrene