rankings / code-molecular / Psi4

Psi4

Psi4 is a molecular quantum chemistry code — version 1.9.1 · GPL-3.0 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.