A high-performance, pure Rust library for calculating dynamic partial atomic charges using the Charge Equilibration (QEq) method, applicable to any molecular system.
A lightweight, no-std, pure Rust mathematical kernel for the exact evaluation of two-center Coulomb integrals over ns Slater-type orbitals. Features a zero-allocation, physics-agnostic implementation suitable for both semi-empirical methods (QEq/ReaxFF) and ab initio calculations.
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