Design of iron(ii) spin-crossover compounds using de novo artificial evolution with fitness-function based on DommiMOE's implementation of LFMM

Abstract

This is a software development adding DommiMOE as a fitness-provider to the de novo artificial intelligence internally called Denoptim. The software supports stochastic conformational search, molecular dynamics, geometry optimization and single point calculations. Tests revealed a robust software that handled collections of invalid molecules without terminating. The software also worked with Denoptim. When it comes to conformational searches, needing atleast 1000 steps is adviceable. While the code for running MD works there are multiple problems with MD making this not an option at this point.