AutoMat: Accelerated Computational Electrochemical systems Discovery. (arXiv:2011.04426v4 [cond-mat.mtrl-sci] UPDATED)

Large-scale electrification is vital to addressing the climate crisis, but
several scientific and technological challenges remain to fully electrify both
the chemical industry and transportation. In both of these areas, new
electrochemical materials will be critical, but their development currently
relies heavily on human-time-intensive experimental trial and error and
computationally expensive first-principles, meso-scale and continuum
simulations. We present an automated workflow, AutoMat, that accelerates these
computational steps by introducing both automated input generation and
management of simulations across scales from …

arxiv computational discovery systems