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4 stars written in C++
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Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

C++ 1,169 492 Updated Apr 17, 2026

Portable wrapper for SIMD and vector instructions written in C++11. Compatible with NEON, SSE, AVX, AVX-512 and SVE (length specific).

C++ 522 98 Updated Apr 15, 2026

MBX is an energy and force calculator for data-driven many-body simulations.

C++ 48 38 Updated Apr 9, 2026

An electronic molecular visualization tool

C++ 2 1 Updated Oct 8, 2010