Vesin: Fast Neighbor Lists for Atomistic Systems

Vesin is a fast and easy-to-use Python library for computing neighbor lists in atomistic systems. It provides interfaces for Python, C, C++, and TorchScript, leveraging highly optimized C++ and CUDA code for performance. The library focuses on efficient calculation of inter-atomic distances and periodic shifts, crucial for molecular simulations and materials science. The current version is 0.5.4, released on April 2, 2026, indicating an active development and release cadence.