rankings / code-molecular / PySCF

PySCF

PySCF is a molecular quantum chemistry code — version 2.9 · BSD-3 license. ScoreMol scores it on 2 benchmark suites covering Relaxation success, Inference throughput, each run under the same protocol on held-out reference data with cluster-bootstrap confidence intervals.

Suites: Robust-Mol-1000, TPUT-Mol-8.