Estimate the shapeIndex to be zero if the molecule is monatomic
Estimate the shapeIndex to be zero if the molecule is monatomic

pierrelb/RMG-Py,chatelak/RMG-Py,nickvandewiele/RMG-Py,nyee/RMG-Py,pierrelb/RMG-Py,nyee/RMG-Py,chatelak/RMG-Py,nickvandewiele/RMG-Py