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CSoM Software: Continuous Symmetry Operation Measure
for Point Group Symmetry Determination of Atomic Coordinates
Villads R. M. Nielsen (23486875)
Thomas J. Sørensen (410408)
Biophysics
Biochemistry
Medicine
Cell Biology
Physiology
Pharmacology
Biotechnology
Chemical Sciences not elsewhere classified
Information Systems not elsewhere classified
Cancer
Hematology
Infectious Diseases
Virology
every single atom
three different materials
advanced molecular material
csom software aligns
atomic coordinates symmetry
csom software
csom value
csom takes
synthesized compounds
q </
polyoxometalate containing
point group
online version
guides herein
g </
freely available
electronic properties
determining characteristic
bonded dimer
1000 members
Symmetry
is a determining characteristic for molecules and materials
that determines the electronic properties. Thus, the symmetry of a
set of atoms, whether in a material or a molecule, should be determined.
The CSoM software aligns a set of atoms according to a point group
and reports the deviation from ideal symmetry as a CSoM value: σ<sub>sym</sub>(<i>Q</i>,<i>G</i>). Previously, using
the CSoM software required programming expertise. Here we report and
describe an online version of the CSoM software that is freely available
and able to determine the symmetry, or lack of symmetry, for any set
of atoms with less than 1000 members. CSoM takes the identity and
the position of every single atom into account, which we demonstrate
for three different materials: a mineral, a hydrogen-bonded dimer,
and a polyoxometalate containing an advanced molecular material. Following
the guides herein, everybody is able to measure the symmetry of all
computed or synthesized compounds.
2026-09-25T00:00:00Z
Dataset
Dataset
10.1021/acs.jcim.6c02312.s006
https://figshare.com/articles/dataset/CSoM_Software_Continuous_Symmetry_Operation_Measure_for_Point_Group_Symmetry_Determination_of_Atomic_Coordinates/33995069
CC BY-NC 4.0