In computational material science, we need workflows for optimization surrogate models which requires high computation resources. I am actually concerned with why material science community is using FireWorks compared to highly supported workflow management package such as TensorFlow?

I run some calculations using xTB. From one of the outputs I got: *** convergence criteria satisfied after 182 iterations *** # Occupation Energy/Eh Energy/eV ------------------------------------------------------------- 1 2.0000 ...