Predict ZT_max and thermoelectric properties for inorganic crystal structures using first-principles methods: phono3py BTE for lattice thermal conductivity, BoltzTraP2 for electronic transport from ABACUS DFT band structure, and ML ensemble scissor correction. Falls back to Slack + SPB models when the first-principles path is unavailable.
Fast screening of inorganic crystal structures for thermoelectric performance from a CIF file.