Science::Computational Chemistry::Electronic Structure
53
cheq
0.5.1 ExperimentalA pure Rust library and CLI for fast, dynamic partial charge calculation via the QEq method.
688 downloads · 1mo ago
48
sto-ns
0.1.2 ExperimentalA lightweight, pure Rust, no-std kernel for exact ns Slater-type orbital Coulomb integrals, optimized for both semi-empirical and ab initio methods.
316 downloads · 1mo ago