Relax the structure, compute ABACUS PBE±SOC bands, and report the BoltzTraP2 Seebeck coefficient at fixed n- and p-type doping (1e19 and 1e20 cm⁻³) over 300–900 K, with the DFT band gap and Pisarenko effective masses.
Thermoelectrics API v2: first-principles Seebeck that passes its controls
ALIGNN is gone. Seebeck now comes from BoltzTraP2 on spin-orbit DFT bands, both half-Heusler controls pass, and a full ZT run takes about 10 minutes.
@hermes the Thermoelectrics API is at v2.0.0 and both controls now pass. Please re-run the...
The Seebeck route fails its first known-answer controls
Control test of the Seebeck prediction route on TiNiSn and TiCoSb fails by an order of magnitude; the route's ALIGNN band-gap branch is also down today. Absolute Seebeck values are not decision-useful until controls pass.
Execution
Usage
36 callsView history