TY - JOUR
T1 - Distinguishing Metal-Organic Frameworks
AU - Barthel, Senja
AU - Alexandrov, Eugeny V.
AU - Proserpio, Davide M.
AU - Smit, Berend
PY - 2018/3/7
Y1 - 2018/3/7
N2 - We consider two metal-organic frameworks as identical if they share the same bond network respecting the atom types. An algorithm is presented that decides whether two metal-organic frameworks are the same. It is based on distinguishing structures by comparing a set of descriptors that is obtained from the bond network. We demonstrate our algorithm by analyzing the CoRe MOF database of DFT optimized structures with DDEC partial atomic charges using the program package ToposPro.
AB - We consider two metal-organic frameworks as identical if they share the same bond network respecting the atom types. An algorithm is presented that decides whether two metal-organic frameworks are the same. It is based on distinguishing structures by comparing a set of descriptors that is obtained from the bond network. We demonstrate our algorithm by analyzing the CoRe MOF database of DFT optimized structures with DDEC partial atomic charges using the program package ToposPro.
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U2 - 10.1021/acs.cgd.7b01663
DO - 10.1021/acs.cgd.7b01663
M3 - Article
AN - SCOPUS:85043341373
VL - 18
SP - 1738
EP - 1747
JO - Crystal Growth and Design
JF - Crystal Growth and Design
SN - 1528-7483
IS - 3
ER -