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Welcome to Part 3 of my Voronoi based solution to the NOMAD 2018 Transparent Conducting Oxide Kaggle. As before, our goal is to correctly predict the formation energies (ie, stability) and band gaps (ie, transparency) of different candidate sesquioxide materials. In the previous two parts, we have calculated a tessellation... [Read More]

This is a continuation from Part 1 where I showed you, given a list of atomic positions and the basis vectors of the unit cell, one could produce a periodic tessellation of that crystal using the fantastic voro++ package. The container object from this tesslation carries a lot of useful... [Read More]

Recently, a high quality dataset of formation energies and bandgaps for a family of sesquioxide materials was posted on Kaggle by the Fritz Haber Institute of the Max Planck Society (link). For those not in a Materials Science or Chemistry related field, transparent conducting oxides (TCOs) are a crucial class... [Read More]