rankings / code-periodic / CASTEP

CASTEP

CASTEP is a periodic quantum chemistry code — version 25.1 · Commercial license. ScoreMol scores it on 3 benchmark suites covering Δ-gauge, Relaxation success, Inference throughput, each run under the same protocol on held-out reference data with cluster-bootstrap confidence intervals.

Suites: EOS-Δ-7, Robust-Per-800, TPUT-Per-8.