Supplementary MaterialsSupplimentary information 41598_2019_44378_MOESM1_ESM. geometry optimisation of a single molecule and each complicated program was configured to achieve the lowest energy condition from the framework. Through the optimisation, the positioning from the atoms could relax to diminish the full total energy from the operational system. The iteration routine occupied through the procedure determines the gradient… Continue reading Supplementary MaterialsSupplimentary information 41598_2019_44378_MOESM1_ESM. geometry optimisation of a single molecule and